GENERAL INFO
| Title: | Metaflumizone_E_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346596 |
| 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 | 1.339440 |
| F2 | C24 | 1.341738 |
| F3 | C24 | 1.335704 |
| F4 | C36 | 1.334620 |
| F5 | C36 | 1.334541 |
| F6 | C36 | 1.323694 |
| O7 | C36 | 1.337789 |
| O7 | C32 | 1.393020 |
| O8 | C29 | 1.218386 |
| N9 | N10 | 1.332892 |
| N9 | C14 | 1.275360 |
| N10 | C29 | 1.377890 |
| N10 | H47 | 1.013953 |
| N11 | C28 | 1.390988 |
| N11 | H48 | 1.012363 |
| N11 | C29 | 1.355974 |
| N12 | C35 | 1.152119 |
| C13 | H38 | 1.094594 |
| C13 | C14 | 1.507822 |
| C13 | H37 | 1.090311 |
| C13 | C16 | 1.510686 |
| C14 | C15 | 1.478728 |
| C15 | C17 | 1.395172 |
| C15 | C19 | 1.393847 |
| C16 | C21 | 1.392499 |
| C16 | C20 | 1.393784 |
| C17 | C18 | 1.386024 |
| C17 | H39 | 1.082186 |
| C18 | C22 | 1.390149 |
| C18 | C24 | 1.498159 |
| C19 | C23 | 1.386268 |
| C19 | H40 | 1.082201 |
| C20 | C25 | 1.381734 |
| C20 | H41 | 1.083045 |
| C21 | C26 | 1.383937 |
| C21 | H42 | 1.083190 |
| C22 | H43 | 1.081429 |
| C22 | C23 | 1.385293 |
| C23 | H44 | 1.081728 |
| C25 | H45 | 1.081724 |
| C25 | C27 | 1.394880 |
| C26 | H46 | 1.081810 |
| C26 | C27 | 1.392815 |
| C27 | C35 | 1.425822 |
| C28 | C30 | 1.395470 |
| C28 | C31 | 1.398226 |
| C30 | H49 | 1.077476 |
| C30 | C33 | 1.387241 |
| C31 | C34 | 1.381118 |
| C31 | H50 | 1.083923 |
| C32 | C33 | 1.381256 |
| C32 | C34 | 1.383711 |
| C33 | H51 | 1.082385 |
| C34 | H52 | 1.082204 |
Solvation input
| CPCM Dielectric | -0.04684715Eh |
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 | -1892.96854585 | Eh |
| Nuclear Repulsion | 3624.53384685 | Eh |
| Electronic Energy | -5517.50239270 | Eh |
| One Electron Energy | -9802.30148216 | Eh |
| Two Electron Energy | 4284.79908945 | Eh |
| Potential Energy | -3778.74886159 | Eh |
| Kinetic Energy | 1885.78031574 | Eh |
| Virial Ratio | 2.00381181 | |
| Dispersion correction | -0.025279209 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.70386 | 41.85588 | -2.84798 |
| y | 9.86201 | -12.97858 | -3.11657 |
| z | 11.91863 | -9.37054 | 2.54809 |
| μ [Debye] | 12.53411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96854585 | Eh |
| Final Single Point Energy | -1892.99382506 | |
| CPCM Dielectric | -0.04684715 | Eh |
| Nuclear Repulsion | 3624.53384685 | Eh |
| Dispersion correction | -0.025279209 | Eh |
Report data
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