GENERAL INFO
| Title: | Metaflumizone_E_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346586 |
| 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 | 1.341578 |
| F2 | C24 | 1.340356 |
| F3 | C24 | 1.334864 |
| F4 | C36 | 1.333727 |
| F5 | C36 | 1.334417 |
| F6 | C36 | 1.323938 |
| O7 | C36 | 1.338475 |
| O7 | C32 | 1.393117 |
| O8 | C29 | 1.219446 |
| N9 | N10 | 1.335103 |
| N9 | C14 | 1.274695 |
| N10 | H47 | 1.013551 |
| N10 | C29 | 1.375640 |
| N11 | C28 | 1.392365 |
| N11 | H48 | 1.012357 |
| N11 | C29 | 1.355912 |
| N12 | C35 | 1.151804 |
| C13 | H37 | 1.093823 |
| C13 | C16 | 1.505988 |
| C13 | H38 | 1.092242 |
| C13 | C14 | 1.509694 |
| C14 | C15 | 1.479748 |
| C15 | C17 | 1.390459 |
| C15 | C19 | 1.395654 |
| C16 | C21 | 1.393503 |
| C16 | C20 | 1.391143 |
| C17 | H39 | 1.082471 |
| C17 | C18 | 1.389782 |
| C18 | C22 | 1.386750 |
| C18 | C24 | 1.497119 |
| C19 | C23 | 1.383179 |
| C19 | H40 | 1.082234 |
| C20 | C25 | 1.383298 |
| C20 | H41 | 1.082826 |
| C21 | C26 | 1.381611 |
| C21 | H42 | 1.083520 |
| C22 | C23 | 1.388240 |
| C22 | H43 | 1.081081 |
| C23 | H44 | 1.081789 |
| C25 | C27 | 1.392873 |
| C25 | H45 | 1.081687 |
| C26 | H46 | 1.081663 |
| C26 | C27 | 1.394952 |
| C27 | C35 | 1.425790 |
| C28 | C30 | 1.397836 |
| C28 | C31 | 1.395798 |
| C30 | H49 | 1.083518 |
| C30 | C33 | 1.382015 |
| C31 | C34 | 1.387266 |
| C31 | H50 | 1.077248 |
| C32 | C33 | 1.383738 |
| C32 | C34 | 1.381161 |
| C33 | H51 | 1.082089 |
| C34 | H52 | 1.082353 |
Solvation input
| CPCM Dielectric | -0.04824016Eh |
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 | -1892.96812640 | Eh |
| Nuclear Repulsion | 3579.29336532 | Eh |
| Electronic Energy | -5472.26149172 | Eh |
| One Electron Energy | -9711.53449425 | Eh |
| Two Electron Energy | 4239.27300253 | Eh |
| Potential Energy | -3778.74605119 | Eh |
| Kinetic Energy | 1885.77792479 | Eh |
| Virial Ratio | 2.00381286 | |
| Dispersion correction | -0.025858136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.86699 | 21.86309 | -0.00390 |
| y | 9.18521 | -10.09543 | -0.91022 |
| z | 6.84912 | -5.92485 | 0.92427 |
| μ [Debye] | 3.29728 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.9681264 | Eh |
| Final Single Point Energy | -1892.99398454 | |
| CPCM Dielectric | -0.04824016 | Eh |
| Nuclear Repulsion | 3579.29336532 | Eh |
| Dispersion correction | -0.025858136 | Eh |
Report data
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