GENERAL INFO
| Title: | /Ethyl_Solvation 15_V_IV_6_OCH3_12_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330377 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C24H60ClO18V6 |
| 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 | -1 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V2 | O17 | 2.004987 |
| V2 | O8 | 1.572040 |
| V2 | O13 | 2.005455 |
| V2 | O15 | 1.972082 |
| V2 | O24 | 1.982658 |
| V3 | O57 | 1.572712 |
| V3 | O16 | 1.977428 |
| V3 | O18 | 2.000780 |
| V3 | O14 | 1.997927 |
| V3 | O23 | 1.968761 |
| V4 | O17 | 2.007384 |
| V4 | O9 | 1.571801 |
| V4 | O15 | 1.980770 |
| V4 | O19 | 2.007506 |
| V4 | O21 | 1.980798 |
| V5 | O10 | 1.572816 |
| V5 | O18 | 1.996456 |
| V5 | O16 | 1.972192 |
| V5 | O22 | 1.972118 |
| V5 | O20 | 1.996500 |
| V6 | O11 | 1.572091 |
| V6 | O23 | 1.982547 |
| V6 | O19 | 2.004994 |
| V6 | O14 | 2.005404 |
| V6 | O21 | 1.972022 |
| V7 | O12 | 1.572707 |
| V7 | O22 | 1.977327 |
| V7 | O20 | 2.000922 |
| V7 | O24 | 1.968962 |
| V7 | O13 | 1.998031 |
| O13 | C25 | 1.411596 |
| O14 | C58 | 1.411598 |
| O15 | C28 | 1.402922 |
| O16 | C29 | 1.405645 |
| O17 | C33 | 1.411731 |
| O18 | C34 | 1.413653 |
| O19 | C39 | 1.411732 |
| O20 | C40 | 1.413627 |
| O21 | C45 | 1.402921 |
| O22 | C46 | 1.405615 |
| O23 | C51 | 1.404946 |
| O24 | C52 | 1.404943 |
| C25 | H26 | 1.097755 |
| C25 | C78 | 1.513244 |
| C25 | H27 | 1.096997 |
| C28 | H31 | 1.097877 |
| C28 | H30 | 1.097891 |
| C28 | C74 | 1.511493 |
| C29 | H61 | 1.091371 |
| C29 | H32 | 1.093913 |
| C29 | C106 | 1.512743 |
| C33 | H35 | 1.097210 |
| C33 | H37 | 1.097774 |
| C33 | C94 | 1.513574 |
| C34 | C62 | 1.513029 |
| C34 | H36 | 1.096537 |
| C34 | H38 | 1.096305 |
| C39 | H43 | 1.097220 |
| C39 | H41 | 1.097781 |
| C39 | C70 | 1.513584 |
| C40 | H44 | 1.096558 |
| C40 | C86 | 1.513040 |
| C40 | H42 | 1.096311 |
| C45 | H47 | 1.097881 |
| C45 | H49 | 1.097887 |
| C45 | C98 | 1.511487 |
| C46 | H50 | 1.091369 |
| C46 | H48 | 1.093936 |
| C46 | C82 | 1.512743 |
| C51 | H55 | 1.093886 |
| C51 | C66 | 1.512915 |
| C51 | H53 | 1.091463 |
| C52 | H54 | 1.093895 |
| C52 | C90 | 1.512885 |
| C52 | H56 | 1.091455 |
| C58 | C102 | 1.513237 |
| C58 | H59 | 1.096997 |
| C58 | H60 | 1.097772 |
| C62 | H64 | 1.090555 |
| C62 | H65 | 1.094268 |
| C62 | H63 | 1.090559 |
| C66 | H67 | 1.092916 |
| C66 | H69 | 1.093862 |
| C66 | H68 | 1.092472 |
| C70 | H72 | 1.090651 |
| C70 | H71 | 1.094420 |
| C70 | H73 | 1.090248 |
| C74 | H76 | 1.094102 |
| C74 | H77 | 1.088201 |
| C74 | H75 | 1.088401 |
| C78 | H79 | 1.094351 |
| C78 | H80 | 1.090362 |
| C78 | H81 | 1.090743 |
| C82 | H85 | 1.093801 |
| C82 | H84 | 1.092840 |
| C82 | H83 | 1.092481 |
| C86 | H89 | 1.090571 |
| C86 | H88 | 1.094266 |
| C86 | H87 | 1.090580 |
| C90 | H93 | 1.092900 |
| C90 | H92 | 1.093872 |
| C90 | H91 | 1.092455 |
| C94 | H97 | 1.094426 |
| C94 | H95 | 1.090620 |
| C94 | H96 | 1.090245 |
| C98 | H99 | 1.094108 |
| C98 | H100 | 1.088183 |
| C98 | H101 | 1.088416 |
| C102 | H103 | 1.094352 |
| C102 | H104 | 1.090356 |
| C102 | H105 | 1.090749 |
| C106 | H107 | 1.093801 |
| C106 | H109 | 1.092844 |
| C106 | H108 | 1.092489 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1946.19 |
| volume | 6158.47 |
| SCREENING CHARGE: | |
| cosmo | 0.940166 |
| correction | 0.057764 |
| total | 0.997931 |
| ENERGIES [a.u.]: | |
| Total energy | -8427.2462507334803 |
| Total energy + OC corr. | -8427.2500113726 |
| Dielectric energy | -0.0598226707 |
| Diel. energy + OC corr. | -0.0635833098 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.983334 | -0.980072 | 0.003262 |
| y | 79.872739 | -79.756093 | 0.116646 |
| z | -0.072681 | 0.074266 | 0.001585 |
| μ [Debye] | 0.2966 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11875.497262 | -12206.069257 | -330.571995 |
| yy | 11779.268198 | -12109.706510 | -330.438312 |
| zz | 5583.406082 | -5835.012187 | -251.606105 |
| xy | -2.444477 | 2.442429 | -0.002049 |
| xz | 112.286686 | -116.191044 | -3.904358 |
| yz | 0.700635 | -0.667695 | 0.032939 |
| 1/3 trace | -304.205471 |
| Anisotropy | 79.188437 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 255 |
| Occupied orbitals beta | 249 |
| Secondary orbitals alpha | 1714 |
| Secondary orbitals beta | 1720 |
| Number of basis functions | 1969 |
Final results
| Total energy pbe0 | -8427.246250733 | Eh |
| D3 Dispersion correction | -0.156532677 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.074 | (expected value: 12.000) |
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