GENERAL INFO
| Title: | Acynonapyr_CONF788_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348594 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.343392 |
| F2 | C32 | 1.343406 |
| F3 | C32 | 1.336639 |
| F4 | C33 | 1.342496 |
| F5 | C33 | 1.336402 |
| F6 | C33 | 1.340487 |
| O7 | C16 | 1.428970 |
| O7 | C20 | 1.340307 |
| O8 | N10 | 1.411648 |
| O8 | C21 | 1.343551 |
| O9 | C22 | 1.341936 |
| O9 | C31 | 1.420051 |
| N10 | C13 | 1.464124 |
| N10 | C12 | 1.465059 |
| N11 | C21 | 1.317917 |
| N11 | C29 | 1.324400 |
| C12 | C14 | 1.530838 |
| C12 | H36 | 1.093248 |
| C12 | C17 | 1.531494 |
| C13 | C15 | 1.530287 |
| C13 | H37 | 1.092916 |
| C13 | C18 | 1.531696 |
| C14 | C16 | 1.527916 |
| C14 | H39 | 1.091426 |
| C14 | H38 | 1.093722 |
| C15 | H41 | 1.093496 |
| C15 | H40 | 1.091922 |
| C15 | C16 | 1.524602 |
| C16 | H42 | 1.092019 |
| C17 | H43 | 1.092539 |
| C17 | C19 | 1.528214 |
| C17 | H44 | 1.093051 |
| C18 | H46 | 1.092546 |
| C18 | H45 | 1.093108 |
| C18 | C19 | 1.528495 |
| C19 | H48 | 1.092173 |
| C19 | H47 | 1.091124 |
| C20 | C23 | 1.383170 |
| C20 | C22 | 1.414693 |
| C21 | C24 | 1.396673 |
| C22 | C25 | 1.380224 |
| C23 | H49 | 1.081198 |
| C23 | C26 | 1.393394 |
| C24 | C28 | 1.376580 |
| C24 | H50 | 1.078241 |
| C25 | H51 | 1.082486 |
| C25 | C27 | 1.399280 |
| C26 | C27 | 1.379255 |
| C26 | H52 | 1.080913 |
| C27 | C32 | 1.492299 |
| C28 | C30 | 1.393330 |
| C28 | H53 | 1.082822 |
| C29 | C30 | 1.384490 |
| C29 | H54 | 1.083419 |
| C30 | C33 | 1.489354 |
| C31 | H55 | 1.096414 |
| C31 | H56 | 1.096625 |
| C31 | C34 | 1.513514 |
| C34 | H58 | 1.093023 |
| C34 | C35 | 1.520706 |
| C34 | H57 | 1.092980 |
| C35 | H61 | 1.090012 |
| C35 | H60 | 1.091470 |
| C35 | H59 | 1.091402 |
Solvation input
| CPCM Dielectric | -0.03092143Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.68127501 | Eh |
| Nuclear Repulsion | 3742.98797638 | Eh |
| Electronic Energy | -5607.66925139 | Eh |
| One Electron Energy | -10004.25243205 | Eh |
| Two Electron Energy | 4396.58318067 | Eh |
| Potential Energy | -3722.02595978 | Eh |
| Kinetic Energy | 1857.34468477 | Eh |
| Virial Ratio | 2.00395004 | |
| Dispersion correction | -0.030769938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.88836 | -18.15634 | 0.73202 |
| y | 28.23020 | -27.42971 | 0.80049 |
| z | -7.16582 | 6.80626 | -0.35956 |
| μ [Debye] | 2.90470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68127501 | Eh |
| Final Single Point Energy | -1864.71204495 | |
| CPCM Dielectric | -0.03092143 | Eh |
| Nuclear Repulsion | 3742.98797638 | Eh |
| Dispersion correction | -0.030769938 | Eh |
Report data
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