GENERAL INFO
| Title: | isopyrazam_anti_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422345 |
| 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 | 1.374019 |
| F2 | C25 | 1.350805 |
| O3 | C21 | 1.218880 |
| N4 | C15 | 1.409666 |
| N4 | H44 | 1.008353 |
| N4 | C21 | 1.358268 |
| N5 | C24 | 1.335503 |
| N5 | C26 | 1.446364 |
| N5 | N6 | 1.326340 |
| N6 | C23 | 1.315687 |
| C7 | H27 | 1.096996 |
| C7 | C14 | 1.526941 |
| C7 | C9 | 1.547391 |
| C7 | C8 | 1.549271 |
| C8 | C10 | 1.550242 |
| C8 | H28 | 1.088155 |
| C8 | C12 | 1.505138 |
| C9 | C11 | 1.547346 |
| C9 | H29 | 1.089377 |
| C9 | C13 | 1.503462 |
| C10 | C11 | 1.546774 |
| C10 | H30 | 1.091477 |
| C10 | H31 | 1.087757 |
| C11 | H32 | 1.090548 |
| C11 | H33 | 1.091582 |
| C12 | C15 | 1.384915 |
| C12 | C13 | 1.400703 |
| C13 | C16 | 1.379733 |
| C14 | H34 | 1.094540 |
| C14 | C18 | 1.525444 |
| C14 | C17 | 1.525465 |
| C15 | C19 | 1.399500 |
| C16 | C20 | 1.394162 |
| C16 | H35 | 1.083091 |
| C17 | H36 | 1.091327 |
| C17 | H38 | 1.093127 |
| C17 | H37 | 1.091837 |
| C18 | H40 | 1.093169 |
| C18 | H41 | 1.091739 |
| C18 | H39 | 1.091237 |
| C19 | C20 | 1.384489 |
| C19 | H42 | 1.083789 |
| C20 | H43 | 1.082434 |
| C21 | C22 | 1.471904 |
| C22 | C23 | 1.412378 |
| C22 | C24 | 1.379922 |
| C23 | C25 | 1.488784 |
| C24 | H45 | 1.078213 |
| C25 | H46 | 1.090757 |
| C26 | H49 | 1.085172 |
| C26 | H47 | 1.087913 |
| C26 | H48 | 1.087853 |
Solvation input
| CPCM Dielectric | -0.02943329Eh |
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 | -1215.30025772 | Eh |
| Nuclear Repulsion | 2393.46651453 | Eh |
| Electronic Energy | -3608.76677225 | Eh |
| One Electron Energy | -6415.69289652 | Eh |
| Two Electron Energy | 2806.92612427 | Eh |
| Potential Energy | -2425.47152588 | Eh |
| Kinetic Energy | 1210.17126816 | Eh |
| Virial Ratio | 2.00423823 | |
| Dispersion correction | -0.025045184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.10282 | -37.59972 | -0.49689 |
| y | -10.94531 | 10.66799 | -0.27732 |
| z | 14.99819 | -14.20592 | 0.79228 |
| μ [Debye] | 2.47941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1215.30025772 | Eh |
| Final Single Point Energy | -1215.3253029 | |
| CPCM Dielectric | -0.02943329 | Eh |
| Nuclear Repulsion | 2393.46651453 | Eh |
| Dispersion correction | -0.025045184 | Eh |
Report data
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