GENERAL INFO
| Title: | Acynonapyr_CONF700_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348604 |
| 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 | 1.343988 |
| F2 | C32 | 1.343630 |
| F3 | C32 | 1.336286 |
| F4 | C33 | 1.340639 |
| F5 | C33 | 1.337095 |
| F6 | C33 | 1.342098 |
| O7 | C20 | 1.339891 |
| O7 | C16 | 1.429018 |
| O8 | N10 | 1.410086 |
| O8 | C21 | 1.343470 |
| O9 | C22 | 1.343894 |
| O9 | C31 | 1.423105 |
| N10 | C13 | 1.465664 |
| N10 | C12 | 1.466844 |
| N11 | C21 | 1.317874 |
| N11 | C29 | 1.324076 |
| C12 | C14 | 1.531019 |
| C12 | C17 | 1.531999 |
| C12 | H36 | 1.093120 |
| C13 | C15 | 1.530603 |
| C13 | C18 | 1.530381 |
| C13 | H37 | 1.093018 |
| C14 | H39 | 1.091559 |
| C14 | C16 | 1.527634 |
| C14 | H38 | 1.093904 |
| C15 | H41 | 1.093536 |
| C15 | H40 | 1.091979 |
| C15 | C16 | 1.525430 |
| C16 | H42 | 1.091933 |
| C17 | H43 | 1.092430 |
| C17 | H44 | 1.093171 |
| C17 | C19 | 1.528318 |
| C18 | H46 | 1.092415 |
| C18 | C19 | 1.527094 |
| C18 | H45 | 1.093176 |
| C19 | H48 | 1.092172 |
| C19 | H47 | 1.090790 |
| C20 | C23 | 1.384648 |
| C20 | C22 | 1.414649 |
| C21 | C24 | 1.396564 |
| C22 | C25 | 1.379551 |
| C23 | C26 | 1.393939 |
| C23 | H49 | 1.081465 |
| C24 | H50 | 1.078544 |
| C24 | C28 | 1.377634 |
| C25 | H51 | 1.082088 |
| C25 | C27 | 1.397903 |
| C26 | C27 | 1.379644 |
| C26 | H52 | 1.081256 |
| C27 | C32 | 1.492363 |
| C28 | C30 | 1.393460 |
| C28 | H53 | 1.082936 |
| C29 | C30 | 1.384652 |
| C29 | H54 | 1.083467 |
| C30 | C33 | 1.489922 |
| C31 | C34 | 1.517773 |
| C31 | H55 | 1.095115 |
| C31 | H56 | 1.091157 |
| C34 | H57 | 1.093506 |
| C34 | H58 | 1.092851 |
| C34 | C35 | 1.520711 |
| C35 | H60 | 1.090945 |
| C35 | H59 | 1.090635 |
| C35 | H61 | 1.091757 |
Solvation input
| CPCM Dielectric | -0.03088168Eh |
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 | -1864.67871258 | Eh |
| Nuclear Repulsion | 3782.08223508 | Eh |
| Electronic Energy | -5646.76094767 | Eh |
| One Electron Energy | -10082.50136520 | Eh |
| Two Electron Energy | 4435.74041753 | Eh |
| Potential Energy | -3722.01322006 | Eh |
| Kinetic Energy | 1857.33450748 | Eh |
| Virial Ratio | 2.00395416 | |
| Dispersion correction | -0.032036064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.78049 | -14.09956 | 0.68094 |
| y | 12.91334 | -12.78234 | 0.13099 |
| z | -17.62787 | 16.95439 | -0.67348 |
| μ [Debye] | 2.45702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67871258 | Eh |
| Final Single Point Energy | -1864.71074865 | |
| CPCM Dielectric | -0.03088168 | Eh |
| Nuclear Repulsion | 3782.08223508 | Eh |
| Dispersion correction | -0.032036064 | Eh |
Report data
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