GENERAL INFO
| Title: | Metaflumizone_E_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346579 |
| 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 | 1.341096 |
| F2 | C24 | 1.338991 |
| F3 | C24 | 1.335496 |
| F4 | C36 | 1.334123 |
| F5 | C36 | 1.334220 |
| F6 | C36 | 1.323533 |
| O7 | C36 | 1.338370 |
| O7 | C32 | 1.392611 |
| O8 | C29 | 1.218769 |
| N9 | N10 | 1.333620 |
| N9 | C14 | 1.275811 |
| N10 | C29 | 1.377118 |
| N10 | H47 | 1.013742 |
| N11 | C28 | 1.390996 |
| N11 | H48 | 1.012497 |
| N11 | C29 | 1.355503 |
| N12 | C35 | 1.151850 |
| C13 | H37 | 1.094496 |
| C13 | C14 | 1.508014 |
| C13 | H38 | 1.090298 |
| C13 | C16 | 1.510639 |
| C14 | C15 | 1.478971 |
| C15 | C17 | 1.394828 |
| C15 | C19 | 1.393682 |
| C16 | C20 | 1.394013 |
| C16 | C21 | 1.392406 |
| C17 | C18 | 1.385500 |
| C17 | H39 | 1.082126 |
| C18 | C22 | 1.390189 |
| C18 | C24 | 1.497268 |
| C19 | C23 | 1.386457 |
| C19 | H40 | 1.082110 |
| C20 | C25 | 1.382204 |
| C20 | H41 | 1.083048 |
| C21 | C26 | 1.383603 |
| C21 | H42 | 1.083131 |
| C22 | C23 | 1.384836 |
| C22 | H43 | 1.081450 |
| C23 | H44 | 1.081588 |
| C25 | C27 | 1.394850 |
| C25 | H45 | 1.081788 |
| C26 | H46 | 1.081625 |
| C26 | C27 | 1.392589 |
| C27 | C35 | 1.426054 |
| C28 | C31 | 1.395332 |
| C28 | C30 | 1.398097 |
| C30 | C33 | 1.381233 |
| C30 | H49 | 1.083817 |
| C31 | C34 | 1.387015 |
| C31 | H50 | 1.077335 |
| C32 | C34 | 1.381334 |
| C32 | C33 | 1.383997 |
| C33 | H51 | 1.082025 |
| C34 | H52 | 1.082284 |
Solvation input
| CPCM Dielectric | -0.04695507Eh |
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 | -1892.96816551 | Eh |
| Nuclear Repulsion | 3639.51334714 | Eh |
| Electronic Energy | -5532.48151265 | Eh |
| One Electron Energy | -9832.36616199 | Eh |
| Two Electron Energy | 4299.88464934 | Eh |
| Potential Energy | -3778.75904682 | Eh |
| Kinetic Energy | 1885.79088130 | Eh |
| Virial Ratio | 2.00380598 | |
| Dispersion correction | -0.025368016 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.34713 | 40.96845 | -3.37868 |
| y | 7.40114 | -10.79969 | -3.39855 |
| z | -18.23391 | 15.88885 | -2.34506 |
| μ [Debye] | 13.56114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96816551 | Eh |
| Final Single Point Energy | -1892.99353353 | |
| CPCM Dielectric | -0.04695507 | Eh |
| Nuclear Repulsion | 3639.51334714 | Eh |
| Dispersion correction | -0.025368016 | Eh |
Report data
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