GENERAL INFO
| Title: | /Propyl_B3LYP 12_V_IV_5_OCH3_10_HOCH3_2_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330314 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C36H86ClO17V5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O14 | 1.994860 |
| V1 | O12 | 1.986996 |
| V1 | O20 | 1.988199 |
| V1 | O6 | 1.567769 |
| V1 | O11 | 1.983961 |
| V2 | O15 | 1.984129 |
| V2 | O7 | 1.570484 |
| V2 | O14 | 2.014958 |
| V2 | O12 | 1.970561 |
| V2 | O17 | 1.962257 |
| V3 | O121 | 1.842741 |
| V3 | O18 | 2.029122 |
| V3 | O8 | 1.580451 |
| V3 | O122 | 2.079576 |
| V3 | O16 | 1.991299 |
| V4 | O15 | 1.990109 |
| V4 | O19 | 1.841543 |
| V4 | O9 | 1.583888 |
| V4 | O13 | 2.109702 |
| V4 | O17 | 1.993985 |
| V5 | O20 | 1.965906 |
| V5 | O16 | 1.965120 |
| V5 | O10 | 1.574084 |
| V5 | O11 | 2.022654 |
| V5 | O18 | 1.949981 |
| O11 | C71 | 1.412688 |
| O12 | C81 | 1.408111 |
| O13 | H143 | 0.999324 |
| O13 | C51 | 1.426151 |
| O14 | C41 | 1.415046 |
| O15 | C91 | 1.410655 |
| O16 | C61 | 1.406041 |
| O17 | C31 | 1.417176 |
| O18 | C111 | 1.413037 |
| O19 | C101 | 1.386623 |
| O20 | C21 | 1.410806 |
| C21 | H23 | 1.093815 |
| C21 | H24 | 1.091308 |
| C21 | C22 | 1.513928 |
| C22 | H26 | 1.095443 |
| C22 | C25 | 1.518106 |
| C22 | H27 | 1.094834 |
| C25 | H28 | 1.091979 |
| C25 | H29 | 1.094150 |
| C25 | H30 | 1.094098 |
| C31 | H33 | 1.091575 |
| C31 | H34 | 1.091502 |
| C31 | C32 | 1.514961 |
| C32 | H37 | 1.096218 |
| C32 | H36 | 1.094155 |
| C32 | C35 | 1.518572 |
| C35 | H39 | 1.092573 |
| C35 | H38 | 1.091116 |
| C35 | H40 | 1.094555 |
| C41 | H43 | 1.096657 |
| C41 | C42 | 1.516681 |
| C41 | H44 | 1.096081 |
| C42 | C45 | 1.518404 |
| C42 | H46 | 1.096899 |
| C42 | H47 | 1.094287 |
| C45 | H49 | 1.092460 |
| C45 | H48 | 1.089722 |
| C45 | H50 | 1.092682 |
| C51 | C52 | 1.514793 |
| C51 | H53 | 1.092228 |
| C51 | H54 | 1.095521 |
| C52 | H56 | 1.097383 |
| C52 | C55 | 1.518111 |
| C52 | H57 | 1.093762 |
| C55 | H59 | 1.090348 |
| C55 | H60 | 1.093328 |
| C55 | H58 | 1.093288 |
| C61 | C62 | 1.515307 |
| C61 | H64 | 1.097055 |
| C61 | H63 | 1.096715 |
| C62 | C65 | 1.518745 |
| C62 | H67 | 1.094370 |
| C62 | H66 | 1.093814 |
| C65 | H68 | 1.092442 |
| C65 | H69 | 1.094718 |
| C65 | H70 | 1.094198 |
| C71 | H74 | 1.095756 |
| C71 | H73 | 1.097384 |
| C71 | C72 | 1.517820 |
| C72 | H77 | 1.094677 |
| C72 | H76 | 1.097049 |
| C72 | C75 | 1.518328 |
| C75 | H78 | 1.092784 |
| C75 | H79 | 1.089707 |
| C75 | H80 | 1.092192 |
| C81 | H83 | 1.094898 |
| C81 | H84 | 1.090317 |
| C81 | C82 | 1.514069 |
| C82 | H86 | 1.094911 |
| C82 | H87 | 1.094875 |
| C82 | C85 | 1.518255 |
| C85 | H89 | 1.094256 |
| C85 | H88 | 1.094099 |
| C85 | H90 | 1.091933 |
| C91 | H94 | 1.096707 |
| C91 | C92 | 1.514932 |
| C91 | H93 | 1.097748 |
| C92 | H96 | 1.092691 |
| C92 | C95 | 1.519099 |
| C92 | H97 | 1.093369 |
| C95 | H98 | 1.092283 |
| C95 | H99 | 1.094989 |
| C95 | H100 | 1.094254 |
| C101 | H104 | 1.100936 |
| C101 | C102 | 1.523172 |
| C101 | H103 | 1.103605 |
| C102 | H107 | 1.097248 |
| C102 | H106 | 1.094919 |
| C102 | C105 | 1.515363 |
| C105 | H109 | 1.091324 |
| C105 | H108 | 1.091614 |
| C105 | H110 | 1.087777 |
| C111 | H114 | 1.092905 |
| C111 | H113 | 1.094415 |
| C111 | C112 | 1.517135 |
| C112 | C115 | 1.518279 |
| C112 | H116 | 1.094238 |
| C112 | H117 | 1.096592 |
| C115 | H119 | 1.092734 |
| C115 | H120 | 1.094407 |
| C115 | H118 | 1.091197 |
| O121 | C133 | 1.388104 |
| O122 | C123 | 1.429344 |
| O122 | H144 | 1.005028 |
| C123 | H126 | 1.094529 |
| C123 | H125 | 1.092416 |
| C123 | C124 | 1.511712 |
| C124 | H129 | 1.093852 |
| C124 | H128 | 1.093855 |
| C124 | C127 | 1.518775 |
| C127 | H131 | 1.092110 |
| C127 | H130 | 1.094222 |
| C127 | H132 | 1.094087 |
| C133 | H135 | 1.101595 |
| C133 | C134 | 1.523015 |
| C133 | H136 | 1.098617 |
| C134 | H138 | 1.096404 |
| C134 | C137 | 1.517337 |
| C134 | H139 | 1.096752 |
| C137 | H141 | 1.091624 |
| C137 | H140 | 1.092672 |
| C137 | H142 | 1.091895 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2454.59 |
| volume | 7885.72 |
| SCREENING CHARGE: | |
| cosmo | 0.930012 |
| correction | 0.068143 |
| total | 0.998156 |
| ENERGIES [a.u.]: | |
| Total energy | -7883.1065577045138 |
| Total energy + OC corr. | -7883.1104064778 |
| Dielectric energy | -0.0623542573 |
| Diel. energy + OC corr. | -0.0662030305 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.220580 | -15.198269 | 0.022311 |
| y | -20.580499 | 18.319715 | -2.260784 |
| z | -38.731840 | 38.084482 | -0.647358 |
| μ [Debye] | 5.9775 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23458.331854 | -23859.754031 | -401.422177 |
| yy | 15712.897531 | -16081.376823 | -368.479292 |
| zz | 7482.859795 | -7796.633325 | -313.773530 |
| xy | -462.207993 | 462.288712 | 0.080718 |
| xz | -654.874137 | 653.085955 | -1.788182 |
| yz | 280.202450 | -284.204368 | -4.001918 |
| 1/3 trace | -361.225000 |
| Anisotropy | 77.056979 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 288 |
| Occupied orbitals beta | 283 |
| Secondary orbitals alpha | 2133 |
| Secondary orbitals beta | 2138 |
| Number of basis functions | 2421 |
Final results
| Total energy b3-lyp | -7883.106557705 | Eh |
| D3 Dispersion correction | -0.300871684 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.796 | (expected value: 8.750) |
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