GENERAL INFO
| Title: | Pyrifluquinazon_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351709 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H15F7N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C18 | 1.373249 |
| F2 | C23 | 1.329186 |
| F3 | C23 | 1.330226 |
| F4 | C23 | 1.329477 |
| F5 | C24 | 1.331876 |
| F6 | C24 | 1.327204 |
| F7 | C24 | 1.329949 |
| O8 | C22 | 1.213989 |
| O9 | C25 | 1.210283 |
| N10 | C15 | 1.452828 |
| N10 | N12 | 1.386361 |
| N10 | C22 | 1.345349 |
| N11 | C22 | 1.418167 |
| N11 | C25 | 1.394389 |
| N11 | C16 | 1.418691 |
| N12 | H38 | 1.013064 |
| N12 | C26 | 1.466033 |
| N13 | C30 | 1.324289 |
| N13 | C32 | 1.329461 |
| C14 | C15 | 1.494756 |
| C14 | C19 | 1.382239 |
| C14 | C16 | 1.386682 |
| C15 | H33 | 1.087791 |
| C15 | H34 | 1.095349 |
| C16 | C20 | 1.386363 |
| C17 | C19 | 1.391736 |
| C17 | C21 | 1.390828 |
| C17 | C18 | 1.513056 |
| C18 | C24 | 1.547337 |
| C18 | C23 | 1.545412 |
| C19 | H35 | 1.080893 |
| C20 | C21 | 1.385068 |
| C20 | H36 | 1.079335 |
| C21 | H37 | 1.080114 |
| C25 | C28 | 1.499700 |
| C26 | H39 | 1.090907 |
| C26 | C27 | 1.501199 |
| C26 | H40 | 1.092207 |
| C27 | C30 | 1.391909 |
| C27 | C29 | 1.388821 |
| C28 | H41 | 1.087568 |
| C28 | H43 | 1.089085 |
| C28 | H42 | 1.088640 |
| C29 | C31 | 1.387178 |
| C29 | H44 | 1.084318 |
| C30 | H45 | 1.086494 |
| C31 | C32 | 1.384832 |
| C31 | H46 | 1.081734 |
| C32 | H47 | 1.084479 |
Solvation input
| CPCM Dielectric | -0.03976081Eh |
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 | -1801.67999109 | Eh |
| Nuclear Repulsion | 3602.86382980 | Eh |
| Electronic Energy | -5404.54382089 | Eh |
| One Electron Energy | -9644.83065633 | Eh |
| Two Electron Energy | 4240.28683544 | Eh |
| Potential Energy | -3596.68936432 | Eh |
| Kinetic Energy | 1795.00937323 | Eh |
| Virial Ratio | 2.00371620 | |
| Dispersion correction | -0.029722993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.50958 | 56.89175 | 0.38217 |
| y | -11.08373 | 11.01449 | -0.06924 |
| z | 0.98604 | 1.03825 | 2.02429 |
| μ [Debye] | 5.23918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67999109 | Eh |
| Final Single Point Energy | -1801.70971408 | |
| CPCM Dielectric | -0.03976081 | Eh |
| Nuclear Repulsion | 3602.8638298 | Eh |
| Dispersion correction | -0.029722993 | Eh |
Report data
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