GENERAL INFO
| Title: | Metaflumizone_E_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346591 |
| 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 | 1.341051 |
| F2 | C24 | 1.335232 |
| F3 | C24 | 1.340380 |
| F4 | C36 | 1.333943 |
| F5 | C36 | 1.323642 |
| F6 | C36 | 1.334837 |
| O7 | C36 | 1.338002 |
| O7 | C32 | 1.392695 |
| O8 | C29 | 1.218898 |
| N9 | N10 | 1.334434 |
| N9 | C14 | 1.276929 |
| N10 | H47 | 1.014026 |
| N10 | C29 | 1.376108 |
| N11 | H48 | 1.012146 |
| N11 | C29 | 1.355858 |
| N11 | C28 | 1.392202 |
| N12 | C35 | 1.151995 |
| C13 | H37 | 1.090691 |
| C13 | C14 | 1.506664 |
| C13 | C16 | 1.510073 |
| C13 | H38 | 1.095194 |
| C14 | C15 | 1.476914 |
| C15 | C17 | 1.391388 |
| C15 | C19 | 1.398717 |
| C16 | C20 | 1.392890 |
| C16 | C21 | 1.393398 |
| C17 | H39 | 1.083251 |
| C17 | C18 | 1.392204 |
| C18 | C22 | 1.385810 |
| C18 | C24 | 1.498267 |
| C19 | H40 | 1.081743 |
| C19 | C23 | 1.380853 |
| C20 | C25 | 1.382969 |
| C20 | H41 | 1.083088 |
| C21 | H42 | 1.083122 |
| C21 | C26 | 1.382790 |
| C22 | H43 | 1.081182 |
| C22 | C23 | 1.389354 |
| C23 | H44 | 1.081816 |
| C25 | H45 | 1.081761 |
| C25 | C27 | 1.393475 |
| C26 | H46 | 1.081804 |
| C26 | C27 | 1.394053 |
| C27 | C35 | 1.426163 |
| C28 | C30 | 1.395779 |
| C28 | C31 | 1.397818 |
| C30 | H49 | 1.077089 |
| C30 | C33 | 1.386909 |
| C31 | C34 | 1.381737 |
| C31 | H50 | 1.083663 |
| C32 | C33 | 1.381118 |
| C32 | C34 | 1.383776 |
| C33 | H51 | 1.082375 |
| C34 | H52 | 1.082253 |
Solvation input
| CPCM Dielectric | -0.04695555Eh |
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 | -1892.97001691 | Eh |
| Nuclear Repulsion | 3560.08326436 | Eh |
| Electronic Energy | -5453.05328127 | Eh |
| One Electron Energy | -9672.96954294 | Eh |
| Two Electron Energy | 4219.91626167 | Eh |
| Potential Energy | -3778.73625683 | Eh |
| Kinetic Energy | 1885.76623992 | Eh |
| Virial Ratio | 2.00382008 | |
| Dispersion correction | -0.025018914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.41805 | 20.99595 | -0.42210 |
| y | 6.99012 | -10.27755 | -3.28743 |
| z | 6.50514 | -4.87179 | 1.63335 |
| μ [Debye] | 9.39202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.97001691 | Eh |
| Final Single Point Energy | -1892.99503582 | |
| CPCM Dielectric | -0.04695555 | Eh |
| Nuclear Repulsion | 3560.08326436 | Eh |
| Dispersion correction | -0.025018914 | Eh |
Report data
This HTML file
