GENERAL INFO
| Title: | Metaflumizone_E_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346613 |
| 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 | 1.338320 |
| F2 | C24 | 1.341966 |
| F3 | C24 | 1.336656 |
| F4 | C36 | 1.334805 |
| F5 | C36 | 1.324247 |
| F6 | C36 | 1.334895 |
| O7 | C32 | 1.393257 |
| O7 | C36 | 1.337281 |
| O8 | C29 | 1.218553 |
| N9 | N10 | 1.333113 |
| N9 | C14 | 1.275513 |
| N10 | H47 | 1.014508 |
| N10 | C29 | 1.378346 |
| N11 | C28 | 1.392203 |
| N11 | H48 | 1.012597 |
| N11 | C29 | 1.356377 |
| N12 | C35 | 1.151742 |
| C13 | C16 | 1.510594 |
| C13 | H37 | 1.093926 |
| C13 | C14 | 1.508104 |
| C13 | H38 | 1.090946 |
| C14 | C15 | 1.479771 |
| C15 | C17 | 1.392051 |
| C15 | C19 | 1.397902 |
| C16 | C21 | 1.393764 |
| C16 | C20 | 1.393582 |
| C17 | H39 | 1.081752 |
| C17 | C18 | 1.390358 |
| C18 | C22 | 1.386722 |
| C18 | C24 | 1.496534 |
| C19 | C23 | 1.381764 |
| C19 | H40 | 1.081676 |
| C20 | C25 | 1.383230 |
| C20 | H41 | 1.083061 |
| C21 | H42 | 1.082677 |
| C21 | C26 | 1.382616 |
| C22 | H43 | 1.081533 |
| C22 | C23 | 1.387655 |
| C23 | H44 | 1.081752 |
| C25 | H45 | 1.081877 |
| C25 | C27 | 1.393370 |
| C26 | C27 | 1.394162 |
| C26 | H46 | 1.081828 |
| C27 | C35 | 1.425989 |
| C28 | C31 | 1.395722 |
| C28 | C30 | 1.398271 |
| C30 | C33 | 1.381825 |
| C30 | H49 | 1.083661 |
| C31 | C34 | 1.387260 |
| C31 | H50 | 1.077360 |
| C32 | C34 | 1.381109 |
| C32 | C33 | 1.383783 |
| C33 | H51 | 1.082264 |
| C34 | H52 | 1.082405 |
Solvation input
| CPCM Dielectric | -0.04679832Eh |
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 | -1892.96908926 | Eh |
| Nuclear Repulsion | 3567.32618298 | Eh |
| Electronic Energy | -5460.29527223 | Eh |
| One Electron Energy | -9687.30994886 | Eh |
| Two Electron Energy | 4227.01467663 | Eh |
| Potential Energy | -3778.72019796 | Eh |
| Kinetic Energy | 1885.75110870 | Eh |
| Virial Ratio | 2.00382764 | |
| Dispersion correction | -0.025171143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.92760 | 18.86932 | -0.05827 |
| y | 4.30271 | -6.82254 | -2.51982 |
| z | -17.29394 | 15.00792 | -2.28602 |
| μ [Debye] | 8.64913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96908926 | Eh |
| Final Single Point Energy | -1892.9942604 | |
| CPCM Dielectric | -0.04679832 | Eh |
| Nuclear Repulsion | 3567.32618298 | Eh |
| Dispersion correction | -0.025171143 | Eh |
Report data
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