GENERAL INFO
| Title: | isopyrazam_anti_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422346 |
| 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 | 1.361314 |
| F2 | C25 | 1.365766 |
| O3 | C21 | 1.221069 |
| N4 | C15 | 1.401118 |
| N4 | C21 | 1.356711 |
| N4 | H44 | 1.007694 |
| N5 | C24 | 1.336021 |
| N5 | C26 | 1.446743 |
| N5 | N6 | 1.324062 |
| N6 | C23 | 1.316493 |
| C7 | H27 | 1.096578 |
| C7 | C8 | 1.548542 |
| C7 | C9 | 1.546011 |
| C7 | C14 | 1.526855 |
| C8 | C12 | 1.509488 |
| C8 | C10 | 1.548650 |
| C8 | H28 | 1.090799 |
| C9 | C13 | 1.502930 |
| C9 | C11 | 1.549752 |
| C9 | H29 | 1.089187 |
| C10 | H30 | 1.091371 |
| C10 | C11 | 1.547976 |
| C10 | H31 | 1.090227 |
| C11 | H33 | 1.091390 |
| C11 | H32 | 1.090138 |
| C12 | C13 | 1.394542 |
| C12 | C15 | 1.390941 |
| C13 | C16 | 1.380906 |
| C14 | H34 | 1.094621 |
| C14 | C18 | 1.525017 |
| C14 | C17 | 1.525676 |
| C15 | C19 | 1.401984 |
| C16 | H35 | 1.082785 |
| C16 | C20 | 1.391259 |
| C17 | H36 | 1.091122 |
| C17 | H38 | 1.092958 |
| C17 | H37 | 1.091572 |
| C18 | H39 | 1.092956 |
| C18 | H40 | 1.091729 |
| C18 | H41 | 1.091408 |
| C19 | C20 | 1.388205 |
| C19 | H42 | 1.076851 |
| C20 | H43 | 1.082619 |
| C21 | C22 | 1.471400 |
| C22 | C23 | 1.411190 |
| C22 | C24 | 1.383262 |
| C23 | C25 | 1.489598 |
| C24 | H45 | 1.078577 |
| C25 | H46 | 1.086486 |
| C26 | H48 | 1.087804 |
| C26 | H49 | 1.085293 |
| C26 | H47 | 1.087771 |
Solvation input
| CPCM Dielectric | -0.03442503Eh |
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 | -1215.30099481 | Eh |
| Nuclear Repulsion | 2331.90826140 | Eh |
| Electronic Energy | -3547.20925621 | Eh |
| One Electron Energy | -6291.49031175 | Eh |
| Two Electron Energy | 2744.28105553 | Eh |
| Potential Energy | -2425.47128396 | Eh |
| Kinetic Energy | 1210.17028914 | Eh |
| Virial Ratio | 2.00423966 | |
| Dispersion correction | -0.023637982 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.30219 | -52.45497 | 2.84722 |
| y | -23.30591 | 19.93189 | -3.37402 |
| z | 4.14166 | -2.81766 | 1.32399 |
| μ [Debye] | 11.71535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1215.30099481 | Eh |
| Final Single Point Energy | -1215.3246328 | |
| CPCM Dielectric | -0.03442503 | Eh |
| Nuclear Repulsion | 2331.9082614 | Eh |
| Dispersion correction | -0.023637982 | Eh |
Report data
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