GENERAL INFO
| Title: | Metaflumizone_E_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346607 |
| 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 | 1.340618 |
| F2 | C24 | 1.341876 |
| F3 | C24 | 1.334853 |
| F4 | C36 | 1.335409 |
| F5 | C36 | 1.334034 |
| F6 | C36 | 1.323768 |
| O7 | C36 | 1.338255 |
| O7 | C32 | 1.392812 |
| O8 | C29 | 1.218747 |
| N9 | N10 | 1.333632 |
| N9 | C14 | 1.276052 |
| N10 | H47 | 1.013972 |
| N10 | C29 | 1.376951 |
| N11 | C29 | 1.355726 |
| N11 | C28 | 1.391342 |
| N11 | H48 | 1.012267 |
| N12 | C35 | 1.151888 |
| C13 | H38 | 1.093895 |
| C13 | C14 | 1.506669 |
| C13 | H37 | 1.089192 |
| C13 | C16 | 1.511127 |
| C14 | C15 | 1.477982 |
| C15 | C17 | 1.390158 |
| C15 | C19 | 1.399460 |
| C16 | C20 | 1.392519 |
| C16 | C21 | 1.393904 |
| C17 | H39 | 1.082143 |
| C17 | C18 | 1.390743 |
| C18 | C24 | 1.495892 |
| C18 | C22 | 1.385612 |
| C19 | H40 | 1.081837 |
| C19 | C23 | 1.381204 |
| C20 | H41 | 1.083126 |
| C20 | C25 | 1.383333 |
| C21 | C26 | 1.382066 |
| C21 | H42 | 1.082987 |
| C22 | H43 | 1.081348 |
| C22 | C23 | 1.388913 |
| C23 | H44 | 1.081867 |
| C25 | C27 | 1.393183 |
| C25 | H45 | 1.081821 |
| C26 | C27 | 1.394646 |
| C26 | H46 | 1.081881 |
| C27 | C35 | 1.426084 |
| C28 | C31 | 1.395524 |
| C28 | C30 | 1.397849 |
| C30 | H49 | 1.083731 |
| C30 | C33 | 1.381232 |
| C31 | H50 | 1.077512 |
| C31 | C34 | 1.387261 |
| C32 | C34 | 1.380987 |
| C32 | C33 | 1.383600 |
| C33 | H51 | 1.082259 |
| C34 | H52 | 1.082462 |
Solvation input
| CPCM Dielectric | -0.04690737Eh |
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 | -1892.96874029 | Eh |
| Nuclear Repulsion | 3552.73042273 | Eh |
| Electronic Energy | -5445.69916302 | Eh |
| One Electron Energy | -9658.20496270 | Eh |
| Two Electron Energy | 4212.50579968 | Eh |
| Potential Energy | -3778.75373602 | Eh |
| Kinetic Energy | 1885.78499574 | Eh |
| Virial Ratio | 2.00380942 | |
| Dispersion correction | -0.024987365 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.59352 | 23.99219 | -0.60133 |
| y | 10.79470 | -13.82521 | -3.03052 |
| z | -0.85828 | 1.25766 | 0.39938 |
| μ [Debye] | 7.91848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96874029 | Eh |
| Final Single Point Energy | -1892.99372765 | |
| CPCM Dielectric | -0.04690737 | Eh |
| Nuclear Repulsion | 3552.73042273 | Eh |
| Dispersion correction | -0.024987365 | Eh |
Report data
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