GENERAL INFO
| Title: | Acynonapyr_CONF171_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348633 |
| 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 | 1.335184 |
| F2 | C32 | 1.343807 |
| F3 | C32 | 1.343630 |
| F4 | C33 | 1.340760 |
| F5 | C33 | 1.336142 |
| F6 | C33 | 1.342171 |
| O7 | C20 | 1.340111 |
| O7 | C16 | 1.430266 |
| O8 | N10 | 1.418243 |
| O8 | C21 | 1.336923 |
| O9 | C31 | 1.419802 |
| O9 | C22 | 1.341037 |
| N10 | C13 | 1.464651 |
| N10 | C12 | 1.462234 |
| N11 | C29 | 1.330063 |
| N11 | C21 | 1.312351 |
| C12 | C14 | 1.535350 |
| C12 | H36 | 1.092547 |
| C12 | C17 | 1.530612 |
| C13 | C18 | 1.530339 |
| C13 | H37 | 1.091934 |
| C13 | C15 | 1.533886 |
| C14 | H39 | 1.092408 |
| C14 | C16 | 1.523670 |
| C14 | H38 | 1.093360 |
| C15 | H41 | 1.093735 |
| C15 | H40 | 1.091981 |
| C15 | C16 | 1.526810 |
| C16 | H42 | 1.091854 |
| C17 | H43 | 1.091975 |
| C17 | C19 | 1.526890 |
| C17 | H44 | 1.093009 |
| C18 | H45 | 1.093185 |
| C18 | C19 | 1.526258 |
| C18 | H46 | 1.091896 |
| C19 | H48 | 1.092097 |
| C19 | H47 | 1.090619 |
| C20 | C22 | 1.414117 |
| C20 | C23 | 1.383935 |
| C21 | C24 | 1.402192 |
| C22 | C25 | 1.378840 |
| C23 | C26 | 1.393752 |
| C23 | H49 | 1.081015 |
| C24 | C28 | 1.370871 |
| C24 | H50 | 1.081613 |
| C25 | C27 | 1.398333 |
| C25 | H51 | 1.082099 |
| C26 | C27 | 1.378499 |
| C26 | H52 | 1.081146 |
| C27 | C32 | 1.490326 |
| C28 | C30 | 1.399333 |
| C28 | H53 | 1.083044 |
| C29 | H54 | 1.083085 |
| C29 | C30 | 1.380340 |
| C30 | C33 | 1.489651 |
| C31 | C34 | 1.512096 |
| C31 | H55 | 1.095970 |
| C31 | H56 | 1.096583 |
| C34 | H58 | 1.093292 |
| C34 | H57 | 1.092679 |
| C34 | C35 | 1.521192 |
| C35 | H61 | 1.090342 |
| C35 | H60 | 1.090389 |
| C35 | H59 | 1.091943 |
Solvation input
| CPCM Dielectric | -0.03049116Eh |
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 | -1864.68072117 | Eh |
| Nuclear Repulsion | 3806.74501624 | Eh |
| Electronic Energy | -5671.42573741 | Eh |
| One Electron Energy | -10132.63760324 | Eh |
| Two Electron Energy | 4461.21186583 | Eh |
| Potential Energy | -3722.04446558 | Eh |
| Kinetic Energy | 1857.36374441 | Eh |
| Virial Ratio | 2.00393944 | |
| Dispersion correction | -0.031184493 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.01130 | -13.77468 | 0.23662 |
| y | 36.42058 | -35.11503 | 1.30556 |
| z | -1.85144 | 1.94329 | 0.09184 |
| μ [Debye] | 3.38059 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68072117 | Eh |
| Final Single Point Energy | -1864.71190566 | |
| CPCM Dielectric | -0.03049116 | Eh |
| Nuclear Repulsion | 3806.74501624 | Eh |
| Dispersion correction | -0.031184493 | Eh |
Report data
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