GENERAL INFO
| Title: | Metaflumizone_E_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346590 |
| 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 | 1.337246 |
| F2 | C24 | 1.340883 |
| F3 | C24 | 1.337491 |
| F4 | C36 | 1.335039 |
| F5 | C36 | 1.334467 |
| F6 | C36 | 1.323219 |
| O7 | C32 | 1.393013 |
| O7 | C36 | 1.338193 |
| O8 | C29 | 1.217739 |
| N9 | N10 | 1.331618 |
| N9 | C14 | 1.274094 |
| N10 | C29 | 1.380052 |
| N10 | H47 | 1.014608 |
| N11 | H48 | 1.012067 |
| N11 | C29 | 1.355828 |
| N11 | C28 | 1.390315 |
| N12 | C35 | 1.151648 |
| C13 | H37 | 1.094636 |
| C13 | H38 | 1.091097 |
| C13 | C14 | 1.504293 |
| C13 | C16 | 1.510592 |
| C14 | C15 | 1.479127 |
| C15 | C17 | 1.397532 |
| C15 | C19 | 1.392405 |
| C16 | C21 | 1.393594 |
| C16 | C20 | 1.393653 |
| C17 | C18 | 1.382733 |
| C17 | H39 | 1.081283 |
| C18 | C22 | 1.392901 |
| C18 | C24 | 1.498258 |
| C19 | H40 | 1.082289 |
| C19 | C23 | 1.388215 |
| C20 | C25 | 1.382267 |
| C20 | H41 | 1.082933 |
| C21 | H42 | 1.082613 |
| C21 | C26 | 1.383518 |
| C22 | H43 | 1.082089 |
| C22 | C23 | 1.383150 |
| C23 | H44 | 1.081773 |
| C25 | H45 | 1.081814 |
| C25 | C27 | 1.393797 |
| C26 | C27 | 1.393550 |
| C26 | H46 | 1.081773 |
| C27 | C35 | 1.425518 |
| C28 | C31 | 1.394906 |
| C28 | C30 | 1.398467 |
| C30 | C33 | 1.381016 |
| C30 | H49 | 1.084148 |
| C31 | C34 | 1.386980 |
| C31 | H50 | 1.077655 |
| C32 | C34 | 1.381171 |
| C32 | C33 | 1.383996 |
| C33 | H51 | 1.082211 |
| C34 | H52 | 1.082336 |
Solvation input
| CPCM Dielectric | -0.04717468Eh |
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 | -1892.96897290 | Eh |
| Nuclear Repulsion | 3606.85343727 | Eh |
| Electronic Energy | -5499.82241017 | Eh |
| One Electron Energy | -9766.46720966 | Eh |
| Two Electron Energy | 4266.64479949 | Eh |
| Potential Energy | -3778.74913527 | Eh |
| Kinetic Energy | 1885.78016236 | Eh |
| Virial Ratio | 2.00381211 | |
| Dispersion correction | -0.025323695 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.07200 | 42.48565 | -2.58636 |
| y | 11.55200 | -13.77692 | -2.22492 |
| z | -15.27146 | 13.45207 | -1.81938 |
| μ [Debye] | 9.82781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.9689729 | Eh |
| Final Single Point Energy | -1892.9942966 | |
| CPCM Dielectric | -0.04717468 | Eh |
| Nuclear Repulsion | 3606.85343727 | Eh |
| Dispersion correction | -0.025323695 | Eh |
Report data
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