GENERAL INFO
| Title: | Metaflumizone_Z_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346499 |
| 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 | 1.340659 |
| F2 | C24 | 1.339885 |
| F3 | C24 | 1.335944 |
| F4 | C36 | 1.324052 |
| F5 | C36 | 1.334935 |
| F6 | C36 | 1.333993 |
| O7 | C32 | 1.393255 |
| O7 | C36 | 1.337893 |
| O8 | C29 | 1.219818 |
| N9 | C14 | 1.272823 |
| N9 | N10 | 1.342105 |
| N10 | C29 | 1.373201 |
| N10 | H47 | 1.015051 |
| N11 | C29 | 1.358163 |
| N11 | C28 | 1.392315 |
| N11 | H48 | 1.012274 |
| N12 | C35 | 1.151938 |
| C13 | H37 | 1.091144 |
| C13 | C14 | 1.503950 |
| C13 | C16 | 1.505368 |
| C13 | H38 | 1.093649 |
| C14 | C15 | 1.484346 |
| C15 | C19 | 1.394487 |
| C15 | C17 | 1.390106 |
| C16 | C21 | 1.391402 |
| C16 | C20 | 1.393719 |
| C17 | H39 | 1.083680 |
| C17 | C18 | 1.390373 |
| C18 | C22 | 1.388336 |
| C18 | C24 | 1.498839 |
| C19 | H40 | 1.083383 |
| C19 | C23 | 1.384608 |
| C20 | C25 | 1.382246 |
| C20 | H41 | 1.083454 |
| C21 | C26 | 1.383988 |
| C21 | H42 | 1.082975 |
| C22 | H43 | 1.081379 |
| C22 | C23 | 1.387198 |
| C23 | H44 | 1.081719 |
| C25 | C27 | 1.395566 |
| C25 | H45 | 1.081991 |
| C26 | H46 | 1.081917 |
| C26 | C27 | 1.393232 |
| C27 | C35 | 1.426123 |
| C28 | C30 | 1.396417 |
| C28 | C31 | 1.398304 |
| C30 | H49 | 1.077104 |
| C30 | C33 | 1.386770 |
| C31 | H50 | 1.083694 |
| C31 | C34 | 1.382252 |
| C32 | C34 | 1.383596 |
| C32 | C33 | 1.381066 |
| C33 | H51 | 1.082523 |
| C34 | H52 | 1.082303 |
Solvation input
| CPCM Dielectric | -0.04517600Eh |
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 | -1892.96888650 | Eh |
| Nuclear Repulsion | 3549.96596537 | Eh |
| Electronic Energy | -5442.93485188 | Eh |
| One Electron Energy | -9652.73610179 | Eh |
| Two Electron Energy | 4209.80124992 | Eh |
| Potential Energy | -3778.72889894 | Eh |
| Kinetic Energy | 1885.76001244 | Eh |
| Virial Ratio | 2.00382280 | |
| Dispersion correction | -0.025631028 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.10604 | -19.27493 | 0.83112 |
| y | 19.14813 | -19.10950 | 0.03863 |
| z | -5.31351 | 6.35027 | 1.03676 |
| μ [Debye] | 3.37889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.9688865 | Eh |
| Final Single Point Energy | -1892.99451753 | |
| CPCM Dielectric | -0.045176 | Eh |
| Nuclear Repulsion | 3549.96596537 | Eh |
| Dispersion correction | -0.025631028 | Eh |
Report data
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