GENERAL INFO
| Title: | triticonazole_Z_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205583 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.732348 |
| O2 | C7 | 1.398770 |
| O2 | H35 | 0.971523 |
| N3 | C11 | 1.451330 |
| N3 | N4 | 1.335640 |
| N3 | C16 | 1.331935 |
| N4 | C19 | 1.311165 |
| N5 | C19 | 1.343093 |
| N5 | C16 | 1.314450 |
| C6 | C7 | 1.561755 |
| C6 | C8 | 1.534089 |
| C6 | C12 | 1.532070 |
| C6 | C13 | 1.523689 |
| C7 | C11 | 1.547128 |
| C7 | C9 | 1.521947 |
| C8 | C10 | 1.536760 |
| C8 | H24 | 1.093003 |
| C8 | H23 | 1.091053 |
| C9 | C10 | 1.504289 |
| C9 | C14 | 1.335013 |
| C10 | H25 | 1.093122 |
| C10 | H26 | 1.092663 |
| C11 | H27 | 1.092177 |
| C11 | H28 | 1.089063 |
| C12 | H30 | 1.091949 |
| C12 | H29 | 1.091772 |
| C12 | H31 | 1.090152 |
| C13 | H34 | 1.092374 |
| C13 | H33 | 1.091487 |
| C13 | H32 | 1.090053 |
| C14 | C15 | 1.463549 |
| C14 | H36 | 1.085403 |
| C15 | C17 | 1.399543 |
| C15 | C18 | 1.398011 |
| C16 | H37 | 1.078484 |
| C17 | C20 | 1.383810 |
| C17 | H38 | 1.083157 |
| C18 | C21 | 1.385904 |
| C18 | H39 | 1.079763 |
| C19 | H40 | 1.078600 |
| C20 | C22 | 1.386272 |
| C20 | H41 | 1.081649 |
| C21 | C22 | 1.385224 |
| C21 | H42 | 1.081629 |
Solvation input
| CPCM Dielectric | -0.02594634Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.62665416 | Eh |
| Nuclear Repulsion | 1896.95018341 | Eh |
| Electronic Energy | -3256.57683757 | Eh |
| One Electron Energy | -5624.79320534 | Eh |
| Two Electron Energy | 2368.21636777 | Eh |
| Potential Energy | -2714.59365438 | Eh |
| Kinetic Energy | 1354.96700022 | Eh |
| Virial Ratio | 2.00343894 | |
| Dispersion correction | -0.022869640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.21560 | 30.67332 | -0.54229 |
| y | 4.00133 | -3.73017 | 0.27116 |
| z | -2.87386 | 1.46630 | -1.40756 |
| μ [Debye] | 3.89553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62665416 | Eh |
| Final Single Point Energy | -1359.6495238 | |
| CPCM Dielectric | -0.02594634 | Eh |
| Nuclear Repulsion | 1896.95018341 | Eh |
| Dispersion correction | -0.022869640 | Eh |
Report data
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