GENERAL INFO
| Title: | triticonazole_Z_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205578 |
| 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 | 1.732431 |
| O2 | C7 | 1.402696 |
| O2 | H35 | 0.964107 |
| N3 | C11 | 1.441548 |
| N3 | C16 | 1.334961 |
| N3 | N4 | 1.334336 |
| N4 | C19 | 1.308102 |
| N5 | C19 | 1.347360 |
| N5 | C16 | 1.312475 |
| C6 | C7 | 1.555505 |
| C6 | C8 | 1.534926 |
| C6 | C12 | 1.530318 |
| C6 | C13 | 1.524260 |
| C7 | C11 | 1.548914 |
| C7 | C9 | 1.515608 |
| C8 | C10 | 1.533528 |
| C8 | H24 | 1.092841 |
| C8 | H23 | 1.091007 |
| C9 | C10 | 1.505058 |
| C9 | C14 | 1.335644 |
| C10 | H26 | 1.093322 |
| C10 | H25 | 1.092655 |
| C11 | H28 | 1.091745 |
| C11 | H27 | 1.087882 |
| C12 | H29 | 1.091783 |
| C12 | H30 | 1.091773 |
| C12 | H31 | 1.090750 |
| C13 | H34 | 1.093297 |
| C13 | H32 | 1.091772 |
| C13 | H33 | 1.091025 |
| C14 | C15 | 1.461484 |
| C14 | H36 | 1.085479 |
| C15 | C18 | 1.400090 |
| C15 | C17 | 1.398950 |
| C16 | H37 | 1.077997 |
| C17 | C20 | 1.385210 |
| C17 | H38 | 1.078769 |
| C18 | C21 | 1.383916 |
| C18 | H39 | 1.083342 |
| C19 | H40 | 1.078990 |
| C20 | C22 | 1.385380 |
| C20 | H41 | 1.081616 |
| C21 | C22 | 1.385688 |
| C21 | H42 | 1.081618 |
Solvation input
| CPCM Dielectric | -0.03167382Eh |
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 | -1359.62542000 | Eh |
| Nuclear Repulsion | 1956.32755968 | Eh |
| Electronic Energy | -3315.95297967 | Eh |
| One Electron Energy | -5744.14103757 | Eh |
| Two Electron Energy | 2428.18805790 | Eh |
| Potential Energy | -2714.60764692 | Eh |
| Kinetic Energy | 1354.98222692 | Eh |
| Virial Ratio | 2.00342676 | |
| Dispersion correction | -0.024156831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.78532 | 34.83853 | -2.94679 |
| y | 15.63785 | -14.12976 | 1.50809 |
| z | -1.19300 | 0.91420 | -0.27881 |
| μ [Debye] | 8.44382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62542 | Eh |
| Final Single Point Energy | -1359.64957683 | |
| CPCM Dielectric | -0.03167382 | Eh |
| Nuclear Repulsion | 1956.32755968 | Eh |
| Dispersion correction | -0.024156831 | Eh |
Report data
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