GENERAL INFO
| Title: | isopyrazam_anti_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422344 |
| 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 | 1.366423 |
| F2 | C25 | 1.355374 |
| O3 | C21 | 1.224333 |
| N4 | H44 | 1.011686 |
| N4 | C15 | 1.412691 |
| N4 | C21 | 1.353013 |
| N5 | C26 | 1.445283 |
| N5 | N6 | 1.328485 |
| N5 | C24 | 1.337288 |
| N6 | C23 | 1.314074 |
| C7 | C14 | 1.525613 |
| C7 | H27 | 1.097317 |
| C7 | C8 | 1.547431 |
| C7 | C9 | 1.548609 |
| C8 | C10 | 1.549572 |
| C8 | C12 | 1.504320 |
| C8 | H28 | 1.087186 |
| C9 | C11 | 1.547256 |
| C9 | C13 | 1.504794 |
| C9 | H29 | 1.089276 |
| C10 | H31 | 1.090304 |
| C10 | C11 | 1.546788 |
| C10 | H30 | 1.091326 |
| C11 | H32 | 1.090425 |
| C11 | H33 | 1.091630 |
| C12 | C13 | 1.398527 |
| C12 | C15 | 1.383198 |
| C13 | C16 | 1.380452 |
| C14 | C18 | 1.525742 |
| C14 | H34 | 1.095067 |
| C14 | C17 | 1.525101 |
| C15 | C19 | 1.397387 |
| C16 | H35 | 1.083204 |
| C16 | C20 | 1.394860 |
| C17 | H36 | 1.091374 |
| C17 | H37 | 1.091759 |
| C17 | H38 | 1.093315 |
| C18 | H40 | 1.091869 |
| C18 | H41 | 1.090313 |
| C18 | H39 | 1.092991 |
| C19 | H42 | 1.083207 |
| C19 | C20 | 1.386327 |
| C20 | H43 | 1.082473 |
| C21 | C22 | 1.470995 |
| C22 | C24 | 1.380553 |
| C22 | C23 | 1.409670 |
| C23 | C25 | 1.489723 |
| C24 | H45 | 1.077857 |
| C25 | H46 | 1.088821 |
| C26 | H48 | 1.087584 |
| C26 | H49 | 1.085421 |
| C26 | H47 | 1.088457 |
Solvation input
| CPCM Dielectric | -0.03147525Eh |
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 | -1215.29755841 | Eh |
| Nuclear Repulsion | 2562.32606572 | Eh |
| Electronic Energy | -3777.62362413 | Eh |
| One Electron Energy | -6753.03460716 | Eh |
| Two Electron Energy | 2975.41098303 | Eh |
| Potential Energy | -2425.48413592 | Eh |
| Kinetic Energy | 1210.18657751 | Eh |
| Virial Ratio | 2.00422330 | |
| Dispersion correction | -0.030865930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.55534 | -27.80272 | 1.75262 |
| y | -2.26640 | 4.10854 | 1.84214 |
| z | -16.62161 | 14.06994 | -2.55167 |
| μ [Debye] | 9.15617 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1215.29755841 | Eh |
| Final Single Point Energy | -1215.32842434 | |
| CPCM Dielectric | -0.03147525 | Eh |
| Nuclear Repulsion | 2562.32606572 | Eh |
| Dispersion correction | -0.030865930 | Eh |
Report data
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