GENERAL INFO
| Title: | triticonazole_Z_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205574 |
| 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 | 1.731615 |
| O2 | C7 | 1.400490 |
| O2 | H35 | 0.963629 |
| N3 | C11 | 1.440749 |
| N3 | C16 | 1.335716 |
| N3 | N4 | 1.333615 |
| N4 | C19 | 1.308859 |
| N5 | C19 | 1.347754 |
| N5 | C16 | 1.310714 |
| C6 | C7 | 1.558771 |
| C6 | C8 | 1.533332 |
| C6 | C12 | 1.531461 |
| C6 | C13 | 1.522955 |
| C7 | C11 | 1.544156 |
| C7 | C9 | 1.520847 |
| C8 | C10 | 1.533551 |
| C8 | H24 | 1.093146 |
| C8 | H23 | 1.091103 |
| C9 | C10 | 1.504758 |
| C9 | C14 | 1.336792 |
| C10 | H26 | 1.093282 |
| C10 | H25 | 1.092969 |
| C11 | H28 | 1.089840 |
| C11 | H27 | 1.088499 |
| C12 | H30 | 1.092955 |
| C12 | H29 | 1.091584 |
| C12 | H31 | 1.091451 |
| C13 | H34 | 1.092223 |
| C13 | H32 | 1.092013 |
| C13 | H33 | 1.091167 |
| C14 | C15 | 1.461708 |
| C14 | H36 | 1.086998 |
| C15 | C17 | 1.399642 |
| C15 | C18 | 1.398306 |
| C16 | H37 | 1.078791 |
| C17 | C20 | 1.383548 |
| C17 | H38 | 1.083175 |
| C18 | C21 | 1.385244 |
| C18 | H39 | 1.079227 |
| C19 | H40 | 1.079221 |
| C20 | C22 | 1.386050 |
| C20 | H41 | 1.081687 |
| C21 | C22 | 1.385621 |
| C21 | H42 | 1.081685 |
Solvation input
| CPCM Dielectric | -0.03142830Eh |
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 | -1359.62663082 | Eh |
| Nuclear Repulsion | 1954.10486197 | Eh |
| Electronic Energy | -3313.73149279 | Eh |
| One Electron Energy | -5739.22667610 | Eh |
| Two Electron Energy | 2425.49518331 | Eh |
| Potential Energy | -2714.61125759 | Eh |
| Kinetic Energy | 1354.98462677 | Eh |
| Virial Ratio | 2.00342587 | |
| Dispersion correction | -0.024060076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.70659 | 34.44943 | -1.25716 |
| y | 16.91947 | -14.49554 | 2.42393 |
| z | -0.38131 | -0.31859 | -0.69990 |
| μ [Debye] | 7.16486 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62663082 | Eh |
| Final Single Point Energy | -1359.6506909 | |
| CPCM Dielectric | -0.0314283 | Eh |
| Nuclear Repulsion | 1954.10486197 | Eh |
| Dispersion correction | -0.024060076 | Eh |
Report data
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