GENERAL INFO
| Title: | /POV_V_III_OH2_cis Single_Point_Acetone |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337496 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H38NbO19V5 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Nb73 | 1.708046 |
| V2 | O8 | 1.999867 |
| V2 | O5 | 2.071478 |
| V2 | O3 | 1.567218 |
| V2 | O6 | 1.998557 |
| V2 | O9 | 1.973433 |
| O4 | C11 | 1.415977 |
| O4 | V72 | 2.079474 |
| O4 | Nb73 | 2.012246 |
| O5 | C15 | 1.420636 |
| O5 | Nb73 | 2.019765 |
| O6 | C19 | 1.411840 |
| O6 | V72 | 1.982927 |
| O7 | V37 | 2.077202 |
| O7 | Nb73 | 2.019908 |
| O7 | C23 | 1.412815 |
| O8 | C27 | 1.418504 |
| O8 | V37 | 1.976051 |
| O9 | C31 | 1.417829 |
| O9 | V35 | 1.977246 |
| O10 | Nb73 | 2.278968 |
| O10 | V39 | 2.016907 |
| C11 | H12 | 1.091983 |
| C11 | H14 | 1.091724 |
| C11 | H13 | 1.092368 |
| C15 | H18 | 1.093192 |
| C15 | H17 | 1.092942 |
| C15 | H16 | 1.091250 |
| C19 | H22 | 1.095239 |
| C19 | H21 | 1.093528 |
| C19 | H20 | 1.093168 |
| C23 | H24 | 1.093428 |
| C23 | H26 | 1.092767 |
| C23 | H25 | 1.092146 |
| C27 | H28 | 1.093275 |
| C27 | H30 | 1.092961 |
| C27 | H29 | 1.092537 |
| C31 | H33 | 1.092656 |
| C31 | H32 | 1.092932 |
| C31 | H34 | 1.092951 |
| V35 | O36 | 1.569712 |
| V35 | O44 | 2.000147 |
| V35 | O42 | 2.045151 |
| V35 | O41 | 2.009610 |
| V37 | O38 | 1.572607 |
| V37 | O41 | 1.972340 |
| V37 | O43 | 2.052704 |
| V39 | O45 | 1.957991 |
| V39 | O42 | 1.932181 |
| V39 | O40 | 2.181635 |
| V39 | O43 | 1.949686 |
| V39 | O46 | 2.026568 |
| O40 | H74 | 0.963811 |
| O40 | H75 | 0.963250 |
| O41 | C47 | 1.407684 |
| O42 | C51 | 1.396756 |
| O43 | C55 | 1.395363 |
| O44 | C59 | 1.409885 |
| O44 | V72 | 1.976435 |
| O45 | C63 | 1.404169 |
| O45 | V72 | 2.040346 |
| O46 | C67 | 1.407504 |
| O46 | Nb73 | 2.082435 |
| C47 | H50 | 1.095920 |
| C47 | H49 | 1.093177 |
| C47 | H48 | 1.093596 |
| C51 | H52 | 1.098724 |
| C51 | H53 | 1.092421 |
| C51 | H54 | 1.099919 |
| C55 | H58 | 1.100138 |
| C55 | H57 | 1.092931 |
| C55 | H56 | 1.100365 |
| C59 | H61 | 1.095319 |
| C59 | H60 | 1.093534 |
| C59 | H62 | 1.093285 |
| C63 | H66 | 1.096288 |
| C63 | H65 | 1.095017 |
| C63 | H64 | 1.093251 |
| C67 | H68 | 1.092937 |
| C67 | H69 | 1.095417 |
| C67 | H70 | 1.094248 |
| O71 | V72 | 1.569673 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1476.31 |
| volume | 4882.27 |
| SCREENING CHARGE: | |
| cosmo | -0.034998 |
| correction | 0.035151 |
| total | 0.000153 |
| ENERGIES [a.u.]: | |
| Total energy | -6685.2402705998375 |
| Total energy + OC corr. | -6685.2402327301 |
| Dielectric energy | -0.0403255648 |
| Diel. energy + OC corr. | -0.0402876951 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.198758 | 16.782763 | 4.584006 |
| y | 128.049445 | -127.788885 | 0.260560 |
| z | 1.663423 | 1.333962 | 2.997385 |
| μ [Debye] | 13.9369 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5181.632747 | -5376.644550 | -195.011803 |
| yy | 4942.843468 | -5157.937878 | -215.094410 |
| zz | 4964.570628 | -5175.564429 | -210.993801 |
| xy | 152.716404 | -137.628640 | 15.087764 |
| xz | 19.557803 | -4.285487 | 15.272316 |
| yz | 76.029186 | -66.340149 | 9.689037 |
| 1/3 trace | -207.033338 |
| Anisotropy | 44.744389 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 198 |
| Occupied orbitals beta | 192 |
| Secondary orbitals alpha | 1256 |
| Secondary orbitals beta | 1262 |
| Number of basis functions | 1454 |
Final results
| Total energy pbe0 | -6685.240270600 | Eh |
| D3 Dispersion correction | -0.123301519 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.061 | (expected value: 12.000) |
Report data
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