GENERAL INFO
| Title: | triticonazole_Z_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432659 |
| 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 |
|---|---|---|
| Cl1 | C22 | 1.731249 |
| O2 | C7 | 1.399084 |
| O2 | H35 | 0.963841 |
| N3 | C11 | 1.441347 |
| N3 | N4 | 1.333661 |
| N3 | C16 | 1.335549 |
| N4 | C19 | 1.308559 |
| N5 | C16 | 1.310487 |
| N5 | C19 | 1.347655 |
| C6 | C12 | 1.531389 |
| C6 | C13 | 1.522666 |
| C6 | C8 | 1.533442 |
| C6 | C7 | 1.558373 |
| C7 | C11 | 1.542617 |
| C7 | C9 | 1.518594 |
| C8 | H24 | 1.092842 |
| C8 | H23 | 1.090981 |
| C8 | C10 | 1.537253 |
| C9 | C10 | 1.503948 |
| C9 | C14 | 1.336614 |
| C10 | H26 | 1.093375 |
| C10 | H25 | 1.093221 |
| C11 | H27 | 1.088966 |
| C11 | H28 | 1.089668 |
| C12 | H29 | 1.093115 |
| C12 | H30 | 1.091419 |
| C12 | H31 | 1.091865 |
| C13 | H34 | 1.092227 |
| C13 | H32 | 1.091977 |
| C13 | H33 | 1.091193 |
| C14 | H36 | 1.086712 |
| C14 | C15 | 1.460892 |
| C15 | C18 | 1.399103 |
| C15 | C17 | 1.400079 |
| C16 | H37 | 1.078922 |
| C17 | C20 | 1.383356 |
| C17 | H38 | 1.083318 |
| C18 | C21 | 1.385110 |
| C18 | H39 | 1.078765 |
| C19 | H40 | 1.079230 |
| C20 | C22 | 1.385973 |
| C20 | H41 | 1.081664 |
| C21 | C22 | 1.385521 |
| C21 | H42 | 1.081718 |
Solvation input
| CPCM Dielectric | -0.03247449Eh |
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 | -1359.62721170 | Eh |
| Nuclear Repulsion | 1947.06171760 | Eh |
| Electronic Energy | -3306.68892930 | Eh |
| One Electron Energy | -5725.10778985 | Eh |
| Two Electron Energy | 2418.41886055 | Eh |
| Potential Energy | -2714.61364362 | Eh |
| Kinetic Energy | 1354.98643192 | Eh |
| Virial Ratio | 2.00342496 | |
| Dispersion correction | -0.023601246 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.49704 | 34.24737 | -1.24967 |
| y | 16.43371 | -14.02848 | 2.40523 |
| z | -1.23249 | 0.43183 | -0.80066 |
| μ [Debye] | 7.18383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6272117 | Eh |
| Final Single Point Energy | -1359.65081295 | |
| CPCM Dielectric | -0.03247449 | Eh |
| Nuclear Repulsion | 1947.0617176 | Eh |
| Dispersion correction | -0.023601246 | Eh |
Report data
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