GENERAL INFO
| Title: | Acynonapyr_CONF766_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348601 |
| 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 | 1.344455 |
| F2 | C32 | 1.336626 |
| F3 | C32 | 1.342824 |
| F4 | C33 | 1.340003 |
| F5 | C33 | 1.342296 |
| F6 | C33 | 1.337152 |
| O7 | C20 | 1.340828 |
| O7 | C16 | 1.428474 |
| O8 | N10 | 1.411909 |
| O8 | C21 | 1.345121 |
| O9 | C31 | 1.419900 |
| O9 | C22 | 1.341693 |
| N10 | C12 | 1.462898 |
| N10 | C13 | 1.462532 |
| N11 | C21 | 1.318415 |
| N11 | C29 | 1.324546 |
| C12 | C14 | 1.529411 |
| C12 | H36 | 1.093011 |
| C12 | C17 | 1.531536 |
| C13 | C15 | 1.531954 |
| C13 | H37 | 1.092854 |
| C13 | C18 | 1.531770 |
| C14 | H38 | 1.093657 |
| C14 | H39 | 1.091838 |
| C14 | C16 | 1.524171 |
| C15 | H40 | 1.091573 |
| C15 | C16 | 1.529175 |
| C15 | H41 | 1.093613 |
| C16 | H42 | 1.091890 |
| C17 | H44 | 1.093026 |
| C17 | H43 | 1.092420 |
| C17 | C19 | 1.528749 |
| C18 | H45 | 1.093158 |
| C18 | C19 | 1.528092 |
| C18 | H46 | 1.092536 |
| C19 | H48 | 1.092170 |
| C19 | H47 | 1.091175 |
| C20 | C22 | 1.414749 |
| C20 | C23 | 1.383127 |
| C21 | C24 | 1.396143 |
| C22 | C25 | 1.380405 |
| C23 | C26 | 1.393120 |
| C23 | H49 | 1.081148 |
| C24 | C28 | 1.377035 |
| C24 | H50 | 1.078048 |
| C25 | C27 | 1.399571 |
| C25 | H51 | 1.082378 |
| C26 | C27 | 1.379173 |
| C26 | H52 | 1.080865 |
| C27 | C32 | 1.492454 |
| C28 | C30 | 1.392623 |
| C28 | H53 | 1.082596 |
| C29 | C30 | 1.385866 |
| C29 | H54 | 1.083652 |
| C30 | C33 | 1.490791 |
| C31 | H55 | 1.096627 |
| C31 | C34 | 1.513782 |
| C31 | H56 | 1.095680 |
| C34 | H58 | 1.092693 |
| C34 | C35 | 1.521742 |
| C34 | H57 | 1.093300 |
| C35 | H59 | 1.090314 |
| C35 | H60 | 1.090490 |
| C35 | H61 | 1.091893 |
Solvation input
| CPCM Dielectric | -0.03070784Eh |
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 | -1864.68090145 | Eh |
| Nuclear Repulsion | 3763.38758245 | Eh |
| Electronic Energy | -5628.06848390 | Eh |
| One Electron Energy | -10045.09726870 | Eh |
| Two Electron Energy | 4417.02878479 | Eh |
| Potential Energy | -3722.01639985 | Eh |
| Kinetic Energy | 1857.33549840 | Eh |
| Virial Ratio | 2.00395481 | |
| Dispersion correction | -0.031285644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.16010 | -15.39874 | 0.76136 |
| y | 29.54248 | -28.67905 | 0.86343 |
| z | -3.03578 | 3.21686 | 0.18108 |
| μ [Debye] | 2.96202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68090145 | Eh |
| Final Single Point Energy | -1864.7121871 | |
| CPCM Dielectric | -0.03070784 | Eh |
| Nuclear Repulsion | 3763.38758245 | Eh |
| Dispersion correction | -0.031285644 | Eh |
Report data
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