GENERAL INFO
| Title: | triticonazole_E_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467061 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H21ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.399514 |
| O1 | H35 | 0.964318 |
| N2 | N3 | 1.343741 |
| N2 | C14 | 1.313458 |
| N2 | C10 | 1.451781 |
| N3 | C15 | 1.293317 |
| N4 | H43 | 1.013697 |
| N4 | C14 | 1.325846 |
| N4 | C15 | 1.355579 |
| C5 | C7 | 1.528962 |
| C5 | C6 | 1.567474 |
| C5 | C12 | 1.523229 |
| C5 | C11 | 1.533085 |
| C6 | C10 | 1.538717 |
| C6 | C8 | 1.529012 |
| C7 | C9 | 1.525561 |
| C7 | H23 | 1.090926 |
| C7 | H24 | 1.093391 |
| C8 | C9 | 1.516814 |
| C8 | C13 | 1.340274 |
| C9 | H26 | 1.091010 |
| C9 | H25 | 1.093138 |
| C10 | H27 | 1.087790 |
| C10 | H28 | 1.088537 |
| C11 | H31 | 1.092978 |
| C11 | H30 | 1.091677 |
| C11 | H29 | 1.091003 |
| C12 | H32 | 1.091148 |
| C12 | H33 | 1.092315 |
| C12 | H34 | 1.091660 |
| C13 | C16 | 1.471577 |
| C13 | H42 | 1.088479 |
| C14 | H36 | 1.077589 |
| C15 | H37 | 1.076895 |
| C16 | C18 | 1.395969 |
| C16 | C19 | 1.401732 |
| C17 | Cl22 | 1.731063 |
| C17 | C21 | 1.384363 |
| C17 | C20 | 1.386344 |
| C18 | C21 | 1.386982 |
| C18 | H38 | 1.077160 |
| C19 | H39 | 1.083499 |
| C19 | C20 | 1.383144 |
| C20 | H40 | 1.081976 |
| C21 | H41 | 1.081965 |
Solvation input
| CPCM Dielectric | -0.10283421Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| Cl | 2.3800 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.06874363 | Eh |
| Nuclear Repulsion | 2056.52058300 | Eh |
| Electronic Energy | -3416.58932662 | Eh |
| One Electron Energy | -5921.55195624 | Eh |
| Two Electron Energy | 2504.96262961 | Eh |
| Potential Energy | -2715.36332683 | Eh |
| Kinetic Energy | 1355.29458320 | Eh |
| Virial Ratio | 2.00352260 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.72803 | 40.06373 | -0.66430 |
| y | 1.07420 | -3.79972 | -2.72552 |
| z | -2.97033 | 0.67974 | -2.29060 |
| μ [Debye] | 9.20559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.06874363 | Eh |
| Dispersion correction | -0.02795332 | Eh |
| Final Single Point Energy | -1360.09669694 | Eh |
| CPCM Dielectric | -0.10283421 | Eh |
| Nuclear Repulsion | 2056.520583 | Eh |
Report data
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