GENERAL INFO
| Title: | Metaflumizone_Z_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346492 |
| 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 | 1.341690 |
| F2 | C24 | 1.338765 |
| F3 | C24 | 1.334709 |
| F4 | C36 | 1.334245 |
| F5 | C36 | 1.333663 |
| F6 | C36 | 1.324267 |
| O7 | C32 | 1.392965 |
| O7 | C36 | 1.338145 |
| O8 | C29 | 1.219519 |
| N9 | C14 | 1.271078 |
| N9 | N10 | 1.341473 |
| N10 | C29 | 1.372476 |
| N10 | H47 | 1.014986 |
| N11 | C28 | 1.392098 |
| N11 | C29 | 1.358394 |
| N11 | H48 | 1.012122 |
| N12 | C35 | 1.152083 |
| C13 | H37 | 1.091014 |
| C13 | C14 | 1.505515 |
| C13 | C16 | 1.504534 |
| C13 | H38 | 1.093380 |
| C14 | C15 | 1.486332 |
| C15 | C19 | 1.393203 |
| C15 | C17 | 1.389556 |
| C16 | C21 | 1.391486 |
| C16 | C20 | 1.393369 |
| C17 | H39 | 1.082916 |
| C17 | C18 | 1.389833 |
| C18 | C24 | 1.497265 |
| C18 | C22 | 1.387432 |
| C19 | H40 | 1.083208 |
| C19 | C23 | 1.385321 |
| C20 | C25 | 1.381995 |
| C20 | H41 | 1.083307 |
| C21 | C26 | 1.383790 |
| C21 | H42 | 1.082808 |
| C22 | H43 | 1.081525 |
| C22 | C23 | 1.387360 |
| C23 | H44 | 1.081709 |
| C25 | C27 | 1.395155 |
| C25 | H45 | 1.081894 |
| C26 | H46 | 1.081759 |
| C26 | C27 | 1.393389 |
| C27 | C35 | 1.425893 |
| C28 | C31 | 1.396290 |
| C28 | C30 | 1.398298 |
| C30 | H49 | 1.083811 |
| C30 | C33 | 1.382242 |
| C31 | H50 | 1.076973 |
| C31 | C34 | 1.386663 |
| C32 | C34 | 1.381210 |
| C32 | C33 | 1.383804 |
| C33 | H51 | 1.082340 |
| C34 | H52 | 1.082441 |
Solvation input
| CPCM Dielectric | -0.04497248Eh |
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 | -1892.96704516 | Eh |
| Nuclear Repulsion | 3603.81319270 | Eh |
| Electronic Energy | -5496.78023786 | Eh |
| One Electron Energy | -9760.79230504 | Eh |
| Two Electron Energy | 4264.01206718 | Eh |
| Potential Energy | -3778.75776269 | Eh |
| Kinetic Energy | 1885.79071754 | Eh |
| Virial Ratio | 2.00380547 | |
| Dispersion correction | -0.026785612 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.07056 | -18.63994 | 0.43062 |
| y | 8.62511 | -8.31178 | 0.31332 |
| z | 11.80940 | -8.59301 | 3.21638 |
| μ [Debye] | 8.28670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96704516 | Eh |
| Final Single Point Energy | -1892.99383077 | |
| CPCM Dielectric | -0.04497248 | Eh |
| Nuclear Repulsion | 3603.8131927 | Eh |
| Dispersion correction | -0.026785612 | Eh |
Report data
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