GENERAL INFO
| Title: | Metaflumizone_E_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346612 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H16F6N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C24 | 1.335536 |
| F2 | C24 | 1.339628 |
| F3 | C24 | 1.341546 |
| F4 | C36 | 1.323772 |
| F5 | C36 | 1.335153 |
| F6 | C36 | 1.333872 |
| O7 | C32 | 1.392903 |
| O7 | C36 | 1.337751 |
| O8 | C29 | 1.218635 |
| N9 | N10 | 1.334442 |
| N9 | C14 | 1.276280 |
| N10 | C29 | 1.376466 |
| N10 | H47 | 1.013986 |
| N11 | C28 | 1.391716 |
| N11 | H48 | 1.012144 |
| N11 | C29 | 1.355667 |
| N12 | C35 | 1.152183 |
| C13 | H38 | 1.094802 |
| C13 | H37 | 1.090005 |
| C13 | C14 | 1.508099 |
| C13 | C16 | 1.510986 |
| C14 | C15 | 1.477702 |
| C15 | C17 | 1.390719 |
| C15 | C19 | 1.397900 |
| C16 | C20 | 1.392291 |
| C16 | C21 | 1.393810 |
| C17 | C18 | 1.389982 |
| C17 | H39 | 1.082188 |
| C18 | C22 | 1.386801 |
| C18 | C24 | 1.496288 |
| C19 | H40 | 1.081940 |
| C19 | C23 | 1.382206 |
| C20 | H41 | 1.083174 |
| C20 | C25 | 1.383676 |
| C21 | H42 | 1.082968 |
| C21 | C26 | 1.381983 |
| C22 | H43 | 1.081494 |
| C22 | C23 | 1.388094 |
| C23 | H44 | 1.081793 |
| C25 | H45 | 1.081727 |
| C25 | C27 | 1.392884 |
| C26 | H46 | 1.081716 |
| C26 | C27 | 1.394836 |
| C27 | C35 | 1.426203 |
| C28 | C30 | 1.395394 |
| C28 | C31 | 1.397865 |
| C30 | C33 | 1.387627 |
| C30 | H49 | 1.077282 |
| C31 | C34 | 1.381078 |
| C31 | H50 | 1.083508 |
| C32 | C33 | 1.381299 |
| C32 | C34 | 1.383674 |
| C33 | H51 | 1.082219 |
| C34 | H52 | 1.082170 |
Solvation input
| CPCM Dielectric | -0.04673202Eh |
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 | -1892.96863785 | Eh |
| Nuclear Repulsion | 3559.98231341 | Eh |
| Electronic Energy | -5452.95095126 | Eh |
| One Electron Energy | -9672.82033436 | Eh |
| Two Electron Energy | 4219.86938309 | Eh |
| Potential Energy | -3778.75239008 | Eh |
| Kinetic Energy | 1885.78375223 | Eh |
| Virial Ratio | 2.00381003 | |
| Dispersion correction | -0.025045700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.26373 | 21.37391 | -0.88982 |
| y | 7.66113 | -10.95097 | -3.28984 |
| z | 5.48776 | -4.81290 | 0.67487 |
| μ [Debye] | 8.83079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96863785 | Eh |
| Final Single Point Energy | -1892.99368355 | |
| CPCM Dielectric | -0.04673202 | Eh |
| Nuclear Repulsion | 3559.98231341 | Eh |
| Dispersion correction | -0.025045700 | Eh |
Report data
This HTML file
