GENERAL INFO
| Title: | propiconazole_RS_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434637 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732800 |
| Cl2 | C21 | 1.727460 |
| O3 | C8 | 1.395478 |
| O3 | C9 | 1.430092 |
| O4 | C8 | 1.390087 |
| O4 | C10 | 1.414729 |
| N5 | N6 | 1.334757 |
| N5 | C20 | 1.335876 |
| N5 | C12 | 1.437388 |
| N6 | C22 | 1.307644 |
| N7 | C20 | 1.310640 |
| N7 | C22 | 1.348405 |
| C8 | C13 | 1.529654 |
| C8 | C12 | 1.532308 |
| C9 | H23 | 1.095035 |
| C9 | C11 | 1.522638 |
| C9 | C10 | 1.530205 |
| C10 | H25 | 1.095729 |
| C10 | H24 | 1.088436 |
| C11 | C14 | 1.525916 |
| C11 | H26 | 1.092142 |
| C11 | H27 | 1.095274 |
| C12 | H28 | 1.088326 |
| C12 | H29 | 1.088554 |
| C13 | C15 | 1.394479 |
| C13 | C16 | 1.391703 |
| C14 | C17 | 1.522461 |
| C14 | H31 | 1.092602 |
| C14 | H30 | 1.094166 |
| C15 | C18 | 1.387012 |
| C16 | C19 | 1.384464 |
| C16 | H32 | 1.080640 |
| C17 | H35 | 1.091859 |
| C17 | H33 | 1.092044 |
| C17 | H34 | 1.091060 |
| C18 | H36 | 1.081004 |
| C18 | C21 | 1.383618 |
| C19 | H37 | 1.081068 |
| C19 | C21 | 1.383033 |
| C20 | H38 | 1.078302 |
| C22 | H39 | 1.079078 |
Solvation input
| CPCM Dielectric | -0.02313807Eh |
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 | -1817.04293271 | Eh |
| Nuclear Repulsion | 2166.87709288 | Eh |
| Electronic Energy | -3983.92002559 | Eh |
| One Electron Energy | -6799.03960077 | Eh |
| Two Electron Energy | 2815.11957518 | Eh |
| Potential Energy | -3628.95679567 | Eh |
| Kinetic Energy | 1811.91386296 | Eh |
| Virial Ratio | 2.00283075 | |
| Dispersion correction | -0.022515657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.04457 | 37.86051 | 0.81595 |
| y | -18.25960 | 17.06667 | -1.19293 |
| z | 4.60252 | -3.99413 | 0.60839 |
| μ [Debye] | 3.98584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04293271 | Eh |
| Final Single Point Energy | -1817.06544837 | |
| CPCM Dielectric | -0.02313807 | Eh |
| Nuclear Repulsion | 2166.87709288 | Eh |
| Dispersion correction | -0.022515657 | Eh |
Report data
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