GENERAL INFO
| Title: | /Ethyl_Solvation 08_V_IV_5_OCH3_10_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330387 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C24H62O17V5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O11 | 1.987130 |
| V1 | O22 | 1.973001 |
| V1 | O13 | 1.972948 |
| V1 | O6 | 1.567183 |
| V1 | O15 | 1.987172 |
| V2 | O19 | 1.960890 |
| V2 | O7 | 1.569087 |
| V2 | O15 | 1.996836 |
| V2 | O17 | 1.993235 |
| V2 | O13 | 1.960306 |
| V3 | O8 | 1.570343 |
| V3 | O14 | 1.913760 |
| V3 | O16 | 2.056655 |
| V3 | O20 | 1.970340 |
| V3 | O18 | 1.988475 |
| V4 | O9 | 1.570334 |
| V4 | O21 | 1.913813 |
| V4 | O12 | 2.056671 |
| V4 | O17 | 1.988448 |
| V4 | O19 | 1.970297 |
| V5 | O10 | 1.569076 |
| V5 | O11 | 1.996872 |
| V5 | O20 | 1.960865 |
| V5 | O18 | 1.993218 |
| V5 | O22 | 1.960398 |
| O11 | C23 | 1.421026 |
| O12 | H61 | 1.047078 |
| O12 | C56 | 1.426454 |
| O13 | C26 | 1.414809 |
| O14 | C27 | 1.406878 |
| O15 | C31 | 1.421029 |
| O16 | H62 | 1.047065 |
| O16 | C32 | 1.426440 |
| O17 | C38 | 1.420425 |
| O18 | C39 | 1.420411 |
| O19 | C44 | 1.416820 |
| O20 | C45 | 1.416822 |
| O21 | C50 | 1.406865 |
| O22 | C51 | 1.414815 |
| C23 | H24 | 1.096257 |
| C23 | H25 | 1.096069 |
| C23 | C75 | 1.510559 |
| C26 | C71 | 1.509634 |
| C26 | H28 | 1.091452 |
| C26 | H29 | 1.092155 |
| C27 | C87 | 1.513004 |
| C27 | H30 | 1.095355 |
| C27 | H60 | 1.098092 |
| C31 | H35 | 1.096069 |
| C31 | H33 | 1.096258 |
| C31 | C99 | 1.510558 |
| C32 | H36 | 1.094212 |
| C32 | H34 | 1.094550 |
| C32 | C37 | 1.507998 |
| C37 | H106 | 1.092399 |
| C37 | H108 | 1.091096 |
| C37 | H107 | 1.092564 |
| C38 | H42 | 1.096765 |
| C38 | H40 | 1.095473 |
| C38 | C67 | 1.510627 |
| C39 | H41 | 1.096770 |
| C39 | H43 | 1.095468 |
| C39 | C91 | 1.510627 |
| C44 | C83 | 1.509959 |
| C44 | H48 | 1.091578 |
| C44 | H46 | 1.093359 |
| C45 | C79 | 1.509968 |
| C45 | H47 | 1.091579 |
| C45 | H49 | 1.093365 |
| C50 | C63 | 1.513009 |
| C50 | H54 | 1.095357 |
| C50 | H52 | 1.098101 |
| C51 | H53 | 1.091450 |
| C51 | H55 | 1.092159 |
| C51 | C95 | 1.509636 |
| C56 | H58 | 1.094542 |
| C56 | H59 | 1.094218 |
| C56 | C57 | 1.507989 |
| C57 | H104 | 1.092395 |
| C57 | H105 | 1.092565 |
| C57 | H103 | 1.091099 |
| C63 | H64 | 1.092582 |
| C63 | H65 | 1.093067 |
| C63 | H66 | 1.093003 |
| C67 | H68 | 1.093131 |
| C67 | H69 | 1.090584 |
| C67 | H70 | 1.090618 |
| C71 | H74 | 1.092818 |
| C71 | H73 | 1.092539 |
| C71 | H72 | 1.092714 |
| C75 | H77 | 1.090412 |
| C75 | H78 | 1.093131 |
| C75 | H76 | 1.090835 |
| C79 | H82 | 1.093050 |
| C79 | H80 | 1.092322 |
| C79 | H81 | 1.092714 |
| C83 | H84 | 1.093051 |
| C83 | H85 | 1.092326 |
| C83 | H86 | 1.092714 |
| C87 | H88 | 1.093002 |
| C87 | H90 | 1.093065 |
| C87 | H89 | 1.092585 |
| C91 | H93 | 1.090587 |
| C91 | H94 | 1.090619 |
| C91 | H92 | 1.093132 |
| C95 | H96 | 1.092716 |
| C95 | H98 | 1.092813 |
| C95 | H97 | 1.092542 |
| C99 | H101 | 1.090411 |
| C99 | H102 | 1.093130 |
| C99 | H100 | 1.090838 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1955.51 |
| volume | 6184.62 |
| SCREENING CHARGE: | |
| cosmo | -0.053783 |
| correction | 0.052635 |
| total | -0.001149 |
| ENERGIES [a.u.]: | |
| Total energy | -6949.0579764455370 |
| Total energy + OC corr. | -6949.0578386372 |
| Dielectric energy | -0.0222735208 |
| Diel. energy + OC corr. | -0.0221357124 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.611160 | -1.602463 | 0.008697 |
| y | -144.953721 | 143.310779 | -1.642942 |
| z | -0.249821 | 0.248903 | -0.000919 |
| μ [Debye] | 4.1760 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11090.362507 | -11369.125239 | -278.762732 |
| yy | 10558.424079 | -10812.993265 | -254.569187 |
| zz | 5422.529811 | -5638.457607 | -215.927796 |
| xy | 1.803967 | -1.920629 | -0.116661 |
| xz | -17.258492 | 25.547021 | 8.288529 |
| yz | 2.518469 | -2.483095 | 0.035374 |
| 1/3 trace | -249.753238 |
| Anisotropy | 56.740643 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 231 |
| Occupied orbitals beta | 226 |
| Secondary orbitals alpha | 1637 |
| Secondary orbitals beta | 1642 |
| Number of basis functions | 1868 |
Final results
| Total energy pbe0 | -6949.057976446 | Eh |
| D3 Dispersion correction | -0.139966311 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.810 | (expected value: 8.750) |
Report data
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