GENERAL INFO
| Title: | isopyrazam_anti_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422347 |
| 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 | 1.355962 |
| F2 | C25 | 1.365947 |
| O3 | C21 | 1.224164 |
| N4 | H44 | 1.011916 |
| N4 | C21 | 1.351763 |
| N4 | C15 | 1.415787 |
| N5 | N6 | 1.329296 |
| N5 | C26 | 1.445416 |
| N5 | C24 | 1.338075 |
| N6 | C23 | 1.314173 |
| C7 | C14 | 1.527010 |
| C7 | H27 | 1.096869 |
| C7 | C8 | 1.549247 |
| C7 | C9 | 1.549999 |
| C8 | C10 | 1.549767 |
| C8 | C12 | 1.504006 |
| C8 | H28 | 1.088740 |
| C9 | C11 | 1.547224 |
| C9 | C13 | 1.504195 |
| C9 | H29 | 1.089359 |
| C10 | C11 | 1.546302 |
| C10 | H31 | 1.087158 |
| C10 | H30 | 1.090947 |
| C11 | H32 | 1.090608 |
| C11 | H33 | 1.091329 |
| C12 | C13 | 1.399417 |
| C12 | C15 | 1.384263 |
| C13 | C16 | 1.379929 |
| C14 | C17 | 1.525288 |
| C14 | H34 | 1.094412 |
| C14 | C18 | 1.525091 |
| C15 | C19 | 1.397590 |
| C16 | H35 | 1.083273 |
| C16 | C20 | 1.395204 |
| C17 | H38 | 1.091446 |
| C17 | H36 | 1.091740 |
| C17 | H37 | 1.093078 |
| C18 | H41 | 1.093110 |
| C18 | H40 | 1.091180 |
| C18 | H39 | 1.091728 |
| C19 | H42 | 1.083120 |
| C19 | C20 | 1.385863 |
| C20 | H43 | 1.082498 |
| C21 | C22 | 1.468457 |
| C22 | C24 | 1.379781 |
| C22 | C23 | 1.408170 |
| C23 | C25 | 1.489374 |
| C24 | H45 | 1.078024 |
| C25 | H46 | 1.088921 |
| C26 | H47 | 1.086846 |
| C26 | H48 | 1.088377 |
| C26 | H49 | 1.085105 |
Solvation input
| CPCM Dielectric | -0.03193633Eh |
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 | -1215.29742009 | Eh |
| Nuclear Repulsion | 2524.39844456 | Eh |
| Electronic Energy | -3739.69586465 | Eh |
| One Electron Energy | -6677.31074481 | Eh |
| Two Electron Energy | 2937.61488016 | Eh |
| Potential Energy | -2425.48318708 | Eh |
| Kinetic Energy | 1210.18576699 | Eh |
| Virial Ratio | 2.00422386 | |
| Dispersion correction | -0.029137390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.08799 | -31.86086 | 1.22713 |
| y | 2.53084 | -0.00456 | 2.52628 |
| z | 10.59356 | -8.54525 | 2.04831 |
| μ [Debye] | 8.83565 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1215.29742009 | Eh |
| Final Single Point Energy | -1215.32655748 | |
| CPCM Dielectric | -0.03193633 | Eh |
| Nuclear Repulsion | 2524.39844456 | Eh |
| Dispersion correction | -0.029137390 | Eh |
Report data
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