GENERAL INFO
| Title: | Acynonapyr_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348652 |
| 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 | 1.342971 |
| F2 | C32 | 1.336127 |
| F3 | C32 | 1.344141 |
| F4 | C33 | 1.341278 |
| F5 | C33 | 1.342192 |
| F6 | C33 | 1.335949 |
| O7 | C20 | 1.340393 |
| O7 | C16 | 1.430808 |
| O8 | N10 | 1.417549 |
| O8 | C21 | 1.337976 |
| O9 | C22 | 1.344358 |
| O9 | C31 | 1.421299 |
| N10 | C13 | 1.460593 |
| N10 | C12 | 1.463171 |
| N11 | C29 | 1.329170 |
| N11 | C21 | 1.312665 |
| C12 | C14 | 1.534035 |
| C12 | C17 | 1.530839 |
| C12 | H36 | 1.091569 |
| C13 | C18 | 1.531330 |
| C13 | H37 | 1.092451 |
| C13 | C15 | 1.535040 |
| C14 | H39 | 1.091977 |
| C14 | C16 | 1.525615 |
| C14 | H38 | 1.093830 |
| C15 | H41 | 1.093662 |
| C15 | H40 | 1.092487 |
| C15 | C16 | 1.522790 |
| C16 | H42 | 1.091856 |
| C17 | H44 | 1.092989 |
| C17 | C19 | 1.526868 |
| C17 | H43 | 1.091871 |
| C18 | H45 | 1.092776 |
| C18 | H46 | 1.091830 |
| C18 | C19 | 1.527627 |
| C19 | H48 | 1.092077 |
| C19 | H47 | 1.090701 |
| C20 | C22 | 1.415002 |
| C20 | C23 | 1.384257 |
| C21 | C24 | 1.401383 |
| C22 | C25 | 1.380545 |
| C23 | C26 | 1.392358 |
| C23 | H49 | 1.080852 |
| C24 | C28 | 1.371352 |
| C24 | H50 | 1.081607 |
| C25 | H51 | 1.082222 |
| C25 | C27 | 1.398636 |
| C26 | C27 | 1.379309 |
| C26 | H52 | 1.080933 |
| C27 | C32 | 1.491801 |
| C28 | C30 | 1.398503 |
| C28 | H53 | 1.083083 |
| C29 | H54 | 1.083157 |
| C29 | C30 | 1.380261 |
| C30 | C33 | 1.488510 |
| C31 | H56 | 1.091187 |
| C31 | C34 | 1.518587 |
| C31 | H55 | 1.095747 |
| C34 | H57 | 1.092600 |
| C34 | H58 | 1.092945 |
| C34 | C35 | 1.521214 |
| C35 | H59 | 1.090026 |
| C35 | H61 | 1.091608 |
| C35 | H60 | 1.091701 |
Solvation input
| CPCM Dielectric | -0.03053317Eh |
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 | -1864.67853034 | Eh |
| Nuclear Repulsion | 3784.95200784 | Eh |
| Electronic Energy | -5649.63053817 | Eh |
| One Electron Energy | -10089.00751311 | Eh |
| Two Electron Energy | 4439.37697494 | Eh |
| Potential Energy | -3722.02873538 | Eh |
| Kinetic Energy | 1857.35020505 | Eh |
| Virial Ratio | 2.00394558 | |
| Dispersion correction | -0.031206191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.61156 | -19.50082 | 0.11074 |
| y | 24.82613 | -23.93352 | 0.89261 |
| z | -17.17282 | 16.35776 | -0.81506 |
| μ [Debye] | 3.08526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67853034 | Eh |
| Final Single Point Energy | -1864.70973653 | |
| CPCM Dielectric | -0.03053317 | Eh |
| Nuclear Repulsion | 3784.95200784 | Eh |
| Dispersion correction | -0.031206191 | Eh |
Report data
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