GENERAL INFO
| Title: | isopyrazam_anti_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422343 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C25 | 1.362003 |
| F2 | C25 | 1.359966 |
| O3 | C21 | 1.221042 |
| N4 | H44 | 1.011918 |
| N4 | C21 | 1.354995 |
| N4 | C15 | 1.414820 |
| N5 | C26 | 1.445612 |
| N5 | C24 | 1.339745 |
| N5 | N6 | 1.326561 |
| N6 | C23 | 1.316215 |
| C7 | C8 | 1.548883 |
| C7 | C14 | 1.527021 |
| C7 | H27 | 1.096865 |
| C7 | C9 | 1.549662 |
| C8 | C10 | 1.550559 |
| C8 | C12 | 1.503568 |
| C8 | H28 | 1.088418 |
| C9 | H29 | 1.089394 |
| C9 | C11 | 1.546495 |
| C9 | C13 | 1.504252 |
| C10 | C11 | 1.546498 |
| C10 | H31 | 1.087194 |
| C10 | H30 | 1.090992 |
| C11 | H32 | 1.090617 |
| C11 | H33 | 1.091298 |
| C12 | C13 | 1.399740 |
| C12 | C15 | 1.384482 |
| C13 | C16 | 1.379884 |
| C14 | C17 | 1.525303 |
| C14 | H34 | 1.094394 |
| C14 | C18 | 1.525380 |
| C15 | C19 | 1.398352 |
| C16 | H35 | 1.083221 |
| C16 | C20 | 1.395170 |
| C17 | H38 | 1.091479 |
| C17 | H36 | 1.091759 |
| C17 | H37 | 1.093062 |
| C18 | H41 | 1.093103 |
| C18 | H40 | 1.091218 |
| C18 | H39 | 1.091720 |
| C19 | H42 | 1.083211 |
| C19 | C20 | 1.385678 |
| C20 | H43 | 1.082528 |
| C21 | C22 | 1.470796 |
| C22 | C23 | 1.409169 |
| C22 | C24 | 1.378904 |
| C23 | C25 | 1.484419 |
| C24 | H45 | 1.078252 |
| C25 | H46 | 1.091037 |
| C26 | H47 | 1.087533 |
| C26 | H48 | 1.088503 |
| C26 | H49 | 1.085404 |
Solvation input
| CPCM Dielectric | -0.03481276Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1215.29702572 | Eh |
| Nuclear Repulsion | 2526.73891255 | Eh |
| Electronic Energy | -3742.03593828 | Eh |
| One Electron Energy | -6682.09124612 | Eh |
| Two Electron Energy | 2940.05530784 | Eh |
| Potential Energy | -2425.47953614 | Eh |
| Kinetic Energy | 1210.18251042 | Eh |
| Virial Ratio | 2.00422623 | |
| Dispersion correction | -0.029220874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.63526 | -32.25134 | 1.38393 |
| y | 0.90402 | 1.06028 | 1.96430 |
| z | 15.78269 | -12.71821 | 3.06448 |
| μ [Debye] | 9.89827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1215.29702572 | Eh |
| Final Single Point Energy | -1215.3262466 | |
| CPCM Dielectric | -0.03481276 | Eh |
| Nuclear Repulsion | 2526.73891255 | Eh |
| Dispersion correction | -0.029220874 | Eh |
Report data
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