GENERAL INFO
| Title: | Metaflumizone_Z_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346491 |
| 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 | 1.334842 |
| F2 | C24 | 1.341453 |
| F3 | C24 | 1.339498 |
| F4 | C36 | 1.324032 |
| F5 | C36 | 1.334962 |
| F6 | C36 | 1.333936 |
| O7 | C32 | 1.393283 |
| O7 | C36 | 1.337326 |
| O8 | C29 | 1.219825 |
| N9 | N10 | 1.341992 |
| N9 | C14 | 1.271516 |
| N10 | H47 | 1.014992 |
| N10 | C29 | 1.371810 |
| N11 | C29 | 1.358328 |
| N11 | C28 | 1.392421 |
| N11 | H48 | 1.012157 |
| N12 | C35 | 1.152082 |
| C13 | H37 | 1.091022 |
| C13 | C14 | 1.504702 |
| C13 | C16 | 1.504982 |
| C13 | H38 | 1.093668 |
| C14 | C15 | 1.486142 |
| C15 | C19 | 1.393496 |
| C15 | C17 | 1.389028 |
| C16 | C21 | 1.391496 |
| C16 | C20 | 1.393456 |
| C17 | H39 | 1.083149 |
| C17 | C18 | 1.390036 |
| C18 | C24 | 1.496945 |
| C18 | C22 | 1.387285 |
| C19 | H40 | 1.083147 |
| C19 | C23 | 1.385077 |
| C20 | C25 | 1.382314 |
| C20 | H41 | 1.083254 |
| C21 | C26 | 1.383572 |
| C21 | H42 | 1.082811 |
| C22 | H43 | 1.081388 |
| C22 | C23 | 1.387550 |
| C23 | H44 | 1.081668 |
| C25 | C27 | 1.395013 |
| C25 | H45 | 1.081910 |
| C26 | H46 | 1.081732 |
| C26 | C27 | 1.393394 |
| C27 | C35 | 1.426192 |
| C28 | C30 | 1.396302 |
| C28 | C31 | 1.398119 |
| C30 | H49 | 1.076832 |
| C30 | C33 | 1.386330 |
| C31 | C34 | 1.382671 |
| C31 | H50 | 1.083764 |
| C32 | C34 | 1.383432 |
| C32 | C33 | 1.381213 |
| C33 | H51 | 1.082272 |
| C34 | H52 | 1.082304 |
Solvation input
| CPCM Dielectric | -0.04511200Eh |
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 | -1892.96758914 | Eh |
| Nuclear Repulsion | 3599.28315759 | Eh |
| Electronic Energy | -5492.25074672 | Eh |
| One Electron Energy | -9751.76102658 | Eh |
| Two Electron Energy | 4259.51027985 | Eh |
| Potential Energy | -3778.75500084 | Eh |
| Kinetic Energy | 1885.78741170 | Eh |
| Virial Ratio | 2.00380752 | |
| Dispersion correction | -0.026625260 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.90385 | -19.42001 | 0.48384 |
| y | 8.55438 | -8.42681 | 0.12757 |
| z | 13.41022 | -10.18685 | 3.22336 |
| μ [Debye] | 8.29127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96758914 | Eh |
| Final Single Point Energy | -1892.9942144 | |
| CPCM Dielectric | -0.045112 | Eh |
| Nuclear Repulsion | 3599.28315759 | Eh |
| Dispersion correction | -0.026625260 | Eh |
Report data
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