GENERAL INFO
| Title: | /Propyl_Solvation 09_V_IV_5_OCH3_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330369 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C30H70O15V5 |
| 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 | O12 | 1.966433 |
| V1 | O6 | 1.569111 |
| V1 | O14 | 1.990435 |
| V1 | O20 | 1.956392 |
| V1 | O11 | 1.995130 |
| V2 | O7 | 1.569166 |
| V2 | O12 | 1.965261 |
| V2 | O14 | 1.992477 |
| V2 | O17 | 1.960277 |
| V2 | O15 | 1.992084 |
| V3 | O18 | 1.983384 |
| V3 | O13 | 1.983752 |
| V3 | O8 | 1.565411 |
| V3 | O16 | 1.979197 |
| V3 | O19 | 1.981527 |
| V4 | O9 | 1.569103 |
| V4 | O17 | 1.968259 |
| V4 | O19 | 1.960854 |
| V4 | O15 | 1.991369 |
| V4 | O13 | 1.989736 |
| V5 | O18 | 1.968102 |
| V5 | O10 | 1.568141 |
| V5 | O20 | 1.972209 |
| V5 | O11 | 1.985495 |
| V5 | O16 | 1.984605 |
| O11 | C71 | 1.416259 |
| O12 | C81 | 1.415279 |
| O13 | C51 | 1.414970 |
| O14 | C41 | 1.416191 |
| O15 | C91 | 1.416833 |
| O16 | C61 | 1.414367 |
| O17 | C31 | 1.415859 |
| O18 | C111 | 1.411805 |
| O19 | C101 | 1.413898 |
| O20 | C21 | 1.414230 |
| C21 | H23 | 1.092881 |
| C21 | C22 | 1.514117 |
| C21 | H24 | 1.092606 |
| C22 | H26 | 1.095605 |
| C22 | H27 | 1.095832 |
| C22 | C25 | 1.518868 |
| C25 | H30 | 1.094034 |
| C25 | H29 | 1.091465 |
| C25 | H28 | 1.091519 |
| C31 | H34 | 1.093236 |
| C31 | C32 | 1.513963 |
| C31 | H33 | 1.093017 |
| C32 | H37 | 1.095577 |
| C32 | H36 | 1.095995 |
| C32 | C35 | 1.518791 |
| C35 | H39 | 1.091542 |
| C35 | H40 | 1.091562 |
| C35 | H38 | 1.094090 |
| C41 | C42 | 1.513965 |
| C41 | H43 | 1.098144 |
| C41 | H44 | 1.097995 |
| C42 | H47 | 1.093012 |
| C42 | C45 | 1.519145 |
| C42 | H46 | 1.093361 |
| C45 | H49 | 1.093891 |
| C45 | H50 | 1.093869 |
| C45 | H48 | 1.091457 |
| C51 | H54 | 1.096364 |
| C51 | C52 | 1.513606 |
| C51 | H53 | 1.096642 |
| C52 | C55 | 1.518931 |
| C52 | H57 | 1.093943 |
| C52 | H56 | 1.093552 |
| C55 | H60 | 1.093931 |
| C55 | H58 | 1.093745 |
| C55 | H59 | 1.091393 |
| C61 | C62 | 1.513208 |
| C61 | H63 | 1.096097 |
| C61 | H64 | 1.095431 |
| C62 | H66 | 1.094154 |
| C62 | C65 | 1.518884 |
| C62 | H67 | 1.094189 |
| C65 | H68 | 1.091303 |
| C65 | H70 | 1.093883 |
| C65 | H69 | 1.093743 |
| C71 | H74 | 1.096203 |
| C71 | H73 | 1.096626 |
| C71 | C72 | 1.513505 |
| C72 | H77 | 1.093937 |
| C72 | C75 | 1.519039 |
| C72 | H76 | 1.093494 |
| C75 | H79 | 1.093801 |
| C75 | H78 | 1.094001 |
| C75 | H80 | 1.091364 |
| C81 | H84 | 1.093427 |
| C81 | H83 | 1.093033 |
| C81 | C82 | 1.514231 |
| C82 | H87 | 1.095538 |
| C82 | C85 | 1.518765 |
| C82 | H86 | 1.095890 |
| C85 | H88 | 1.094011 |
| C85 | H89 | 1.091538 |
| C85 | H90 | 1.091557 |
| C91 | H94 | 1.097637 |
| C91 | H93 | 1.096899 |
| C91 | C92 | 1.513696 |
| C92 | H96 | 1.093209 |
| C92 | C95 | 1.519191 |
| C92 | H97 | 1.093292 |
| C95 | H99 | 1.091403 |
| C95 | H98 | 1.093967 |
| C95 | H100 | 1.093830 |
| C101 | C102 | 1.515131 |
| C101 | H104 | 1.093695 |
| C101 | H103 | 1.092162 |
| C102 | H106 | 1.095808 |
| C102 | H107 | 1.095704 |
| C102 | C105 | 1.518462 |
| C105 | H108 | 1.091084 |
| C105 | H109 | 1.091524 |
| C105 | H110 | 1.093598 |
| C111 | C112 | 1.515367 |
| C111 | H113 | 1.096111 |
| C111 | H114 | 1.094952 |
| C112 | H116 | 1.095709 |
| C112 | H117 | 1.095112 |
| C112 | C115 | 1.518263 |
| C115 | H120 | 1.090761 |
| C115 | H118 | 1.093337 |
| C115 | H119 | 1.091449 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2162.40 |
| volume | 6515.85 |
| SCREENING CHARGE: | |
| cosmo | -0.058352 |
| correction | 0.057171 |
| total | -0.001181 |
| ENERGIES [a.u.]: | |
| Total energy | -7031.9783635939302 |
| Total energy + OC corr. | -7031.9780834693 |
| Dielectric energy | -0.0211263385 |
| Diel. energy + OC corr. | -0.0208462138 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.072252 | 3.820340 | -0.251912 |
| y | 4.429361 | -4.323250 | 0.106110 |
| z | -3.512784 | 3.329241 | -0.183543 |
| μ [Debye] | 0.8369 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 12326.446250 | -12611.595869 | -285.149619 |
| yy | 12143.620434 | -12429.211155 | -285.590721 |
| zz | 6646.650042 | -6883.032180 | -236.382138 |
| xy | -16.162125 | 16.264732 | 0.102607 |
| xz | -176.481881 | 175.656065 | -0.825816 |
| yz | 101.304970 | -99.404082 | 1.900888 |
| 1/3 trace | -269.040826 |
| Anisotropy | 49.121186 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 245 |
| Occupied orbitals beta | 240 |
| Secondary orbitals alpha | 1795 |
| Secondary orbitals beta | 1800 |
| Number of basis functions | 2040 |
Final results
| Total energy pbe0 | -7031.978363594 | Eh |
| D3 Dispersion correction | -0.152866237 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.809 | (expected value: 8.750) |
Report data
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