Advances in Condensed Matter Physics / 2019 / Article / Tab 1 / Research Article
Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31 H36 O7 ) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods Table 1 Optimized geometric parameters in gas phase and in chloroform solution of Rubescin E at the RHF, B3LYP, and B3PW91 level with the 6-311++G (d,p) basis sets.
Levels RHF B3LYP B3PW91 Theory [11 ], [12 ], [13 ] Basis set Gaz CDCl3 Gaz CDCl3 Gaz CDCl3 Bond length R1 (C1 -C2 ) 1.5503 1.5490 1.5603 1.5583 1.5521 1.5500 R2 (C1 -C3 ) 1.5698 1.5672 1.5811 1.5777 1.5719 1.5684 R3 (C1 -C20 ) 1.5167 1.5157 1.5221 1.5215 1.5153 1.5147 R4 (C1 -C22 ) 1.5474 1.5481 1.5510 1.5509 1.5439 1.5438 R5 (C2 =O7 ) 1.1900 1.1948 1.2167 1.2213 1.2152 1.2197 R6 (C2 -C34 ) 1.5041 1.4992 1.4966 1.4910 1.4920 1.4867 R7 (C3 -C4 ) 1.5898 1.5887 1.5973 1.5968 1.5866 1.5860 R8 (C3 -C40 ) 1.4814 1.4800 1.4972 1.4958 1.4931 1.4918 R9 (C3 -O59 ) 1.3994 1.4024 1.4311 1.4335 1.4236 1.4256 R10 (C4 -C5 ) 1.5515 1.5518 1.5549 1.5548 1.5473 1.5471 R11 (C4 -C12 ) 1.5707 1.5733 1.5756 1.5787 1.5676 1.5707 R12 (C4 -C36 ) 1.5501 1.5503 1.5543 1.5543 1.5471 1.5472 R13 (C5 -C6 ) 1.5428 1.5442 1.5477 1.5487 1.5401 1.5410 R14 (C5 -C46 ) 1.4556 1.4553 1.4720 1.4717 1.4686 1.4684 R15 (C5 -O61 ) 1.4206 1.4235 1.4568 1.4590 1.4473 1.4492 R16 (C6 -C26 ) 1.5259 1.5260 1.5306 1.5307 1.5246 1.5248 R17 (C6 -C42 ) 1.5352 1.5350 1.5373 1.5373 1.5298 1.5298 R18 (C6 -C51 ) 1.5703 1.5708 1.5810 1.5814 1.5724 1.5728 R19 (C8 -C16 ) 1.5423 1.5424 1.5477 1.5481 1.5405 1.5408 R20 (C8 -C20 ) 1.5256 1.5244 1.5348 1.5335 1.5276 1.5264 R21 (C8 -C29 ) 1.5405 1.5402 1.5479 1.5468 1.5416 1.5406 R22 (C8 -C32 ) 1.5036 1.5036 1.5010 1.5010 1.4958 1.4960 R23 (C9 -O11 ) 1.4120 1.4133 1.4389 1.4411 1.4304 1.4324 R24 (C9 -C12 ) 1.5288 1.5302 1.5357 1.5373 1.5311 1.5329 R25 (C9 -C20 ) 1.4997 1.4993 1.5044 1.5042 1.4999 1.4998 R26 (O11 -C29 ) 1.4261 1.4287 1.4530 1.4551 1.4438 1.4457 R27 (C12 -O60 ) 1.4104 1.4131 1.4339 1.4369 1.4255 1.4283 R28 (C14 -C51 ) 1.5035 1.5041 1.5003 1.5010 1.4953 1.4959 R29 (C14 -C53 ) 1.4493 1.4505 1.4428 1.4438 1.4387 1.4397 R30 (C14 =C57 ) 1.3411 1.3410 1.3621 1.3619 1.3614 1.3614 R31 (O15 -C55 ) 1.3382 1.3412 1.3609 1.3638 1.3548 1.3574 R32 (O15 -C57 ) 1.3467 1.3496 1.3659 1.3686 1.3592 1.3616 R33 (C26 -C40 ) 1.5162 1.5158 1.5190 1.5181 1.5137 1.5129 R34 (C32 =C34 ) 1.3270 1.3285 1.3431 1.3445 1.3422 1.3436 R35 (C40 -O59 ) 1.4010 1.4054 1.4353 1.4395 1.4282 1.4320 R36 (C46 -C48 ) 1.5086 1.5076 1.5135 1.5123 1.5088 1.5077 R37 (C46 -O61 ) 1.4005 1.4051 1.4326 1.4376 1.4254 1.4297 R38 (C48 -C51 ) 1.5407 1.5405 1.5478 1.5475 1.5408 1.5405 R39 (C53 =C55 ) 1.3381 1.3381 1.3567 1.3567 1.3559 1.3559 R40 (O60 -C62 ) 1.3485 1.3397 1.3805 1.3700 1.3743 1.3650 R41 (C62 -C63 ) 1.5033 1.5030 1.4998 1.5000 1.4956 1.4952 R42 (C62 =O65 ) 1.1810 1.1873 1.2059 1.2113 1.2046 1.2098 R43 (C63 =C64 ) 1.3222 1.3230 1.3402 1.3403 1.3394 1.3398 R44 (C63 -C71 ) 1.5153 1.5159 1.5127 1.5135 1.5071 1.5083 R45 (C64 -C67 ) 1.5001 1.5002 1.4954 1.4959 1.4898 1.4901 Bond angles A1 (C2 -C1 -C3 ) 115.3869 115.1538 115.3519 115.0591 115.3042 114.9661 A2 (C2 -C1 -C20 ) 104.9116 105.2360 104.8861 105.3058 105.0195 105.4353 A3 (C2 -C1 -C22 ) 104.6632 104.8093 104.8467 105.0548 104.7619 105.0065 A4 (C3 -C1 -C20 ) 105.4487 104.9239 106.0693 105.3428 105.9491 105.1727 A5 (C3 -C1 -C22 ) 110.0598 110.4677 109.3407 109.9326 109.4774 110.1062 A6 (C20 -C1 -C22 ) 116.6507 116.5134 116.6409 116.4160 116.6212 116.4196 A7 (C1 -C2 -O7 ) 122.6712 122.1731 122.5890 122.0461 122.6012 122.0599 A8 (C1 -C2 -C34 ) 118.8294 119.0297 118.5520 118.8580 118.5112 118.8095 A9 (O7 -C2 -C34 ) 118.3115 118.6060 118.6750 118.9135 118.6899 118.9368 A10 (C1 -C3 -C4 ) 117.4677 117.2546 117.5179 117.3499 117.4703 117.2908 A11 (C1 -C3 -C40 ) 120.4116 120.3391 120.5229 120.3696 120.4781 120.3201 A12 (C1 -C3 -O59 ) 113.5239 113.6346 113.2288 113.4708 113.2740 113.5007 A13 (C4 -C3 -C40 ) 119.7989 119.8618 119.6777 119.7275 119.7605 119.8264 A14 (C4 -C3 -O59 ) 110.9192 111.3348 110.6687 111.0566 110.7288 111.1433 A15 (C3 -C4 -C5 ) 108.2815 108.0767 108.5292 108.3020 108.4460 108.1898 A16 (C3 -C4 -C12 ) 116.9097 116.9148 116.6545 116.8466 116.8336 117.0260 A17 (C3 -C4 -C36 ) 107.3533 107.5825 107.2145 107.3890 107.2213 107.3820 A18 (C5 -C4 -C12 ) 110.9502 111.2590 110.8879 111.1131 111.0310 111.3284 A19 (C5 -C4 -C36 ) 108.2096 108.3900 108.2857 108.5557 108.0890 108.3471 A20 (C12 -C4 -C36 ) 104.7402 104.2361 104.883 104.2585 104.7988 104.1530 A21 (C4 -C5 -C6 ) 122.3963 122.5160 122.2095 122.2513 122.2181 122.2697 A22 (C4 -C5 -C46 ) 126.1434 126.0858 126.2488 126.1993 126.1315 126.0739 A23 (C4 -C5 -O61 ) 113.7557 113.5947 113.7382 113.6922 114.0173 113.9553 A24 (C6 -C5 -C46 ) 108.4092 108.4312 108.2407 108.2667 108.2513 108.2900 A25 (C6 -C5 -O61 ) 109.3436 109.1575 109.7850 109.6384 109.6935 109.5481 A26 (C5 -C6 -C26 ) 106.9225 107.1323 107.1725 107.3025 107.1359 107.2931 A27 (C5 -C6 -C42 ) 114.7934 114.8607 114.4807 114.5006 114.5313 114.5541 A28 (C5 -C6 -C51 ) 101.8612 101.8830 101.9281 102.0115 101.8916 101.9777 A29 (C26 -C6 -C42 ) 108.8679 108.6162 109.1102 108.9149 109.1443 108.9314 A30 (C26 -C6 -C51 ) 113.8205 113.8653 113.9931 114.0014 113.9406 113.9367 A31 (C42 -C6 -C51 ) 110.5307 110.4727 110.1102 110.0888 110.1443 110.1222 A32 (C16 -C8 -C20 ) 117.8467 117.8806 117.5220 117.5381 117.3986 117.3974 A33 (C16 -C8 -C29 ) 108.3950 108.5431 108.4117 108.5195 108.5270 108.6672 A34 (C16 -C8 -C32 ) 109.5455 109.4283 109.5034 109.3293 109.6190 109.4415 A35 (C20 -C8 -C29 ) 96.3773 96.4321 96.6032 96.6193 96.4146 96.4285 A36 (C20 -C8 -C32 ) 106.3315 106.2487 106.4280 106.3876 106.432 106.3732 A37 (C29 -C8 -C32 ) 118.2843 118.2659 118.3155 118.4200 118.3462 118.4575 A38 (O11 -C9 -C12 ) 113.2108 113.1065 113.2048 113.2060 113.1493 113.1724 A39 (O11 -C9 -C20 ) 103.3360 103.1494 103.8285 103.6622 103.8971 103.7399 A40 (C12 -C9 -C20 ) 109.2549 109.4574 108.7908 108.9954 108.4814 108.6640 A41 (C9 -O11 -C29 ) 111.1841 111.2217 109.8976 109.9018 109.8190 109.8362 A42 (C4 -C12 -C9 ) 110.4259 110.6951 110.0123 110.3980 109.8110 110.1418 A43 (C4 -C12 -O60 ) 111.1499 111.4570 110.9644 111.4849 111.3257 111.9073 A44 (C9 -C12 -O60 ) 109.0864 108.7044 108.7314 108.2508 108.4512 107.9972 A45 (C51 -C14 -C53 ) 126.042 126.0928 126.1043 126.1692 126.2986 126.3771 A46 (C51 -C14 -C57 ) 129.3418 129.1716 128.8385 128.6558 128.7371 128.5448 A47 (C53 -C14 -C57 ) 104.5893 104.7043 105.0493 105.1666 104.9597 105.0728 A48 (C55 -O15 -C57 ) 107.1084 107.1499 106.7602 106.8013 106.8133 106.8678 A49 (C1 -C20 -C8 ) 121.1479 121.0073 120.9097 120.7705 120.9914 120.8439 A50 (C1 -C20 -C9 ) 118.7226 118.5220 118.7478 118.3732 118.6818 118.2898 A51 (C8 -C20 -C9 ) 103.8120 103.9439 104.2023 104.3600 104.0389 104.2216 A52 (C6 -C26 -C40 ) 111.4945 111.6304 111.4804 111.5216 111.4199 111.4969 A53 (C8 -C29 -O11 ) 104.4386 104.4819 104.6594 104.594 104.6712 104.6043 A54 (C8 -C32 -C34 ) 120.4664 120.4528 120.5688 120.4387 120.4312 120.2925 A55 (C2 -C34 -C32 ) 125.2907 124.9802 125.5569 125.2584 125.5114 125.1913 A56 (C3 -C40 -C26 ) 124.7594 125.1561 124.3752 124.7373 124.3541 124.7241 A57 (C26 -C40 -O59 ) 116.1404 115.9652 116.0868 116.0753 115.9905 115.9607 A58 (C5 -C46 -C48 ) 110.0006 110.0212 109.8202 109.8537 109.6430 109.6699 A59 (C48 -C46 -O61 ) 111.5740 111.5456 111.7313 111.7203 111.8859 111.8641 A60 (C46 -C48 -C51 ) 102.6704 102.7788 102.8570 103.0253 102.6915 102.8703 A61 (C6 -C51 -C14 ) 116.8638 116.8705 116.6829 116.6156 116.3993 116.3329 A62 (C6 -C51 -C48 ) 104.4966 104.5425 104.2867 104.3539 104.3511 104.4332 A63 (C14 -C51 -C48 ) 114.9685 114.8714 115.2826 115.1809 115.2757 115.1468 A64 (C14 -C53 -C55 ) 106.1668 106.2381 106.7966 106.8606 106.6618 106.7168 A65 (O15 -C55 -C53 ) 110.7484 110.6455 110.3339 110.2350 110.4305 110.3331 A66 (C14 -C57 -O15 ) 111.3857 111.2607 111.0591 110.9356 111.1339 111.0086 A67 (C12 -O60 -C62 ) 123.1805 123.4264 122.4520 122.2629 121.8099 121.5920 A68 (O60 -C62 -C63 ) 118.3342 119.1473 118.6681 119.4932 118.6273 119.3485 A69 (O60 -C62 -O65 ) 118.3753 117.9395 117.5454 117.1467 117.6414 117.2568 A70 (C63 -C62 -O65 ) 123.0766 122.6884 123.4720 123.0718 123.4069 123.1015 A71 (C62 -C63 -C64 ) 116.9655 117.1950 116.2922 116.7661 116.1754 116.6519 A72 (C62 -C63 -C71 ) 117.8479 117.3833 119.4971 118.5815 119.7175 119.0158 A74 (C64 -C63 -C71 ) 125.0717 125.2904 124.1105 124.5124 123.9876 124.1815 A75 (C63 -C64 -C67 ) 127.2664 127.2197 127.2301 127.2514 126.9123 126.7855 Total energy (Hartree) -1719.15539 -1719.17648 -1729.82917 -1729.84726 -1729.17724 -1729.19498