GENERAL INFO
| Title: | Metaflumizone_E_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346610 |
| 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 | 1.339183 |
| F2 | C24 | 1.335782 |
| F3 | C24 | 1.342139 |
| F4 | C36 | 1.334269 |
| F5 | C36 | 1.334267 |
| F6 | C36 | 1.323837 |
| O7 | C36 | 1.337361 |
| O7 | C32 | 1.392182 |
| O8 | C29 | 1.218970 |
| N9 | N10 | 1.335170 |
| N9 | C14 | 1.276137 |
| N10 | H47 | 1.013487 |
| N10 | C29 | 1.375259 |
| N11 | H48 | 1.012101 |
| N11 | C28 | 1.392096 |
| N11 | C29 | 1.356151 |
| N12 | C35 | 1.151604 |
| C13 | H37 | 1.094435 |
| C13 | C14 | 1.508573 |
| C13 | H38 | 1.090253 |
| C13 | C16 | 1.511695 |
| C14 | C15 | 1.477812 |
| C15 | C17 | 1.391246 |
| C15 | C19 | 1.397271 |
| C16 | C20 | 1.394302 |
| C16 | C21 | 1.392148 |
| C17 | C18 | 1.390478 |
| C17 | H39 | 1.082607 |
| C18 | C24 | 1.497135 |
| C18 | C22 | 1.387036 |
| C19 | H40 | 1.081974 |
| C19 | C23 | 1.382402 |
| C20 | C25 | 1.382038 |
| C20 | H41 | 1.083039 |
| C21 | H42 | 1.083215 |
| C21 | C26 | 1.383788 |
| C22 | H43 | 1.081358 |
| C22 | C23 | 1.388006 |
| C23 | H44 | 1.081778 |
| C25 | H45 | 1.081804 |
| C25 | C27 | 1.394764 |
| C26 | C27 | 1.392752 |
| C26 | H46 | 1.081727 |
| C27 | C35 | 1.425739 |
| C28 | C30 | 1.395613 |
| C28 | C31 | 1.397409 |
| C30 | H49 | 1.077011 |
| C30 | C33 | 1.385985 |
| C31 | C34 | 1.382130 |
| C31 | H50 | 1.083591 |
| C32 | C33 | 1.380979 |
| C32 | C34 | 1.383541 |
| C33 | H51 | 1.082278 |
| C34 | H52 | 1.082295 |
Solvation input
| CPCM Dielectric | -0.04720758Eh |
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 | -1892.96924509 | Eh |
| Nuclear Repulsion | 3552.11546701 | Eh |
| Electronic Energy | -5445.08471209 | Eh |
| One Electron Energy | -9657.10093515 | Eh |
| Two Electron Energy | 4212.01622306 | Eh |
| Potential Energy | -3778.75329677 | Eh |
| Kinetic Energy | 1885.78405168 | Eh |
| Virial Ratio | 2.00381019 | |
| Dispersion correction | -0.024936588 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.66847 | 24.74845 | -0.92002 |
| y | 10.63289 | -13.73646 | -3.10357 |
| z | 0.11016 | -0.12590 | -0.01575 |
| μ [Debye] | 8.22807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96924509 | Eh |
| Final Single Point Energy | -1892.99418167 | |
| CPCM Dielectric | -0.04720758 | Eh |
| Nuclear Repulsion | 3552.11546701 | Eh |
| Dispersion correction | -0.024936588 | Eh |
Report data
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