GENERAL INFO
| Title: | triticonazole_Z_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205577 |
| 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 | 1.732029 |
| O2 | C7 | 1.401162 |
| O2 | H35 | 0.968898 |
| N3 | C11 | 1.442914 |
| N3 | N4 | 1.336776 |
| N3 | C16 | 1.332035 |
| N4 | C19 | 1.311470 |
| N5 | C19 | 1.344189 |
| N5 | C16 | 1.313814 |
| C6 | C7 | 1.552633 |
| C6 | C8 | 1.533518 |
| C6 | C12 | 1.531776 |
| C6 | C13 | 1.523167 |
| C7 | C11 | 1.548345 |
| C7 | C9 | 1.525322 |
| C8 | C10 | 1.532439 |
| C8 | H24 | 1.093076 |
| C8 | H23 | 1.091008 |
| C9 | C10 | 1.505428 |
| C9 | C14 | 1.336176 |
| C10 | H26 | 1.093262 |
| C10 | H25 | 1.093017 |
| C11 | H28 | 1.090576 |
| C11 | H27 | 1.088278 |
| C12 | H29 | 1.092006 |
| C12 | H30 | 1.091932 |
| C12 | H31 | 1.089996 |
| C13 | H32 | 1.091997 |
| C13 | H33 | 1.091972 |
| C13 | H34 | 1.091466 |
| C14 | C15 | 1.463001 |
| C14 | H36 | 1.086741 |
| C15 | C17 | 1.399901 |
| C15 | C18 | 1.398607 |
| C16 | H37 | 1.078542 |
| C17 | C20 | 1.383502 |
| C17 | H38 | 1.083134 |
| C18 | C21 | 1.385447 |
| C18 | H39 | 1.078985 |
| C19 | H40 | 1.078841 |
| C20 | C22 | 1.385909 |
| C20 | H41 | 1.081636 |
| C21 | C22 | 1.385340 |
| C21 | H42 | 1.081672 |
Solvation input
| CPCM Dielectric | -0.02690063Eh |
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 | -1359.62873023 | Eh |
| Nuclear Repulsion | 1954.32450870 | Eh |
| Electronic Energy | -3313.95323893 | Eh |
| One Electron Energy | -5739.59213578 | Eh |
| Two Electron Energy | 2425.63889684 | Eh |
| Potential Energy | -2714.60266018 | Eh |
| Kinetic Energy | 1354.97392995 | Eh |
| Virial Ratio | 2.00343534 | |
| Dispersion correction | -0.023929741 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.91805 | 34.43492 | -1.48313 |
| y | 15.37131 | -14.31455 | 1.05676 |
| z | -0.66641 | -0.66418 | -1.33060 |
| μ [Debye] | 5.73281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62873023 | Eh |
| Final Single Point Energy | -1359.65265997 | |
| CPCM Dielectric | -0.02690063 | Eh |
| Nuclear Repulsion | 1954.3245087 | Eh |
| Dispersion correction | -0.023929741 | Eh |
Report data
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