GENERAL INFO
| Title: | triticonazole_E_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432700 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.397565 |
| O1 | H28 | 0.969347 |
| N2 | C14 | 1.332394 |
| N2 | N3 | 1.337691 |
| N2 | C10 | 1.443971 |
| N3 | C15 | 1.310551 |
| N4 | C14 | 1.313737 |
| N4 | C15 | 1.344662 |
| C5 | C11 | 1.531915 |
| C5 | C12 | 1.522855 |
| C5 | C6 | 1.555406 |
| C5 | C7 | 1.532499 |
| C6 | C8 | 1.522680 |
| C6 | C10 | 1.547352 |
| C7 | H17 | 1.092854 |
| C7 | C9 | 1.533791 |
| C7 | H16 | 1.091061 |
| C8 | C9 | 1.516014 |
| C8 | C13 | 1.333182 |
| C9 | H19 | 1.092267 |
| C9 | H18 | 1.091704 |
| C10 | H20 | 1.088688 |
| C10 | H21 | 1.090533 |
| C11 | H23 | 1.089944 |
| C11 | H22 | 1.091876 |
| C11 | H24 | 1.092154 |
| C12 | H25 | 1.091364 |
| C12 | H26 | 1.091761 |
| C12 | H27 | 1.091946 |
| C13 | H42 | 1.088979 |
| C13 | C31 | 1.474196 |
| C14 | H29 | 1.078679 |
| C15 | H30 | 1.078457 |
| C31 | C33 | 1.394859 |
| C31 | C34 | 1.395714 |
| C32 | C35 | 1.385080 |
| C32 | C36 | 1.385237 |
| C32 | Cl41 | 1.734540 |
| C33 | C36 | 1.386515 |
| C33 | H37 | 1.080389 |
| C34 | C35 | 1.384699 |
| C34 | H38 | 1.082674 |
| C35 | H39 | 1.081673 |
| C36 | H40 | 1.081833 |
Solvation input
| CPCM Dielectric | -0.02351596Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.62016193 | Eh |
| Nuclear Repulsion | 2032.25605034 | Eh |
| Electronic Energy | -3391.87621227 | Eh |
| One Electron Energy | -5895.92588895 | Eh |
| Two Electron Energy | 2504.04967668 | Eh |
| Potential Energy | -2714.59900005 | Eh |
| Kinetic Energy | 1354.97883812 | Eh |
| Virial Ratio | 2.00342538 | |
| Dispersion correction | -0.027072901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.23264 | -37.68281 | 2.54983 |
| y | 3.00414 | -3.52047 | -0.51633 |
| z | 2.36148 | -1.37437 | 0.98711 |
| μ [Debye] | 7.07270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62016193 | Eh |
| Final Single Point Energy | -1359.64723483 | |
| CPCM Dielectric | -0.02351596 | Eh |
| Nuclear Repulsion | 2032.25605034 | Eh |
| Dispersion correction | -0.027072901 | Eh |
Report data
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