GENERAL INFO
| Title: | propiconazole_RR_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434843 |
| 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 | 1.729268 |
| Cl2 | C21 | 1.728121 |
| O3 | C9 | 1.430492 |
| O3 | C8 | 1.399309 |
| O4 | C10 | 1.414443 |
| O4 | C8 | 1.388323 |
| N5 | C12 | 1.437821 |
| N5 | N6 | 1.334870 |
| N5 | C20 | 1.335602 |
| N6 | C22 | 1.307443 |
| N7 | C22 | 1.347814 |
| N7 | C20 | 1.309499 |
| C8 | C12 | 1.531184 |
| C8 | C13 | 1.532417 |
| C9 | H23 | 1.093897 |
| C9 | C10 | 1.537028 |
| C9 | C11 | 1.516754 |
| C10 | H24 | 1.096675 |
| C10 | H25 | 1.089217 |
| C11 | H27 | 1.095732 |
| C11 | H26 | 1.094706 |
| C11 | C14 | 1.522093 |
| C12 | H29 | 1.090218 |
| C12 | H28 | 1.088875 |
| C13 | C16 | 1.393965 |
| C13 | C15 | 1.392741 |
| C14 | C17 | 1.520761 |
| C14 | H31 | 1.092941 |
| C14 | H30 | 1.094159 |
| C15 | C18 | 1.389744 |
| C16 | C19 | 1.381987 |
| C16 | H32 | 1.081067 |
| C17 | H34 | 1.090859 |
| C17 | H35 | 1.091809 |
| C17 | H33 | 1.091938 |
| C18 | H36 | 1.081095 |
| C18 | C21 | 1.381500 |
| C19 | H37 | 1.080902 |
| C19 | C21 | 1.384082 |
| C20 | H38 | 1.078332 |
| C22 | H39 | 1.078772 |
Solvation input
| CPCM Dielectric | -0.02493688Eh |
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 | -1817.04162108 | Eh |
| Nuclear Repulsion | 2225.06483913 | Eh |
| Electronic Energy | -4042.10646021 | Eh |
| One Electron Energy | -6916.04439624 | Eh |
| Two Electron Energy | 2873.93793603 | Eh |
| Potential Energy | -3628.96832982 | Eh |
| Kinetic Energy | 1811.92670874 | Eh |
| Virial Ratio | 2.00282291 | |
| Dispersion correction | -0.023593459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.37369 | 32.62099 | -2.75270 |
| y | 6.75202 | -6.50903 | 0.24299 |
| z | 5.43659 | -5.33591 | 0.10067 |
| μ [Debye] | 7.02866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04162108 | Eh |
| Final Single Point Energy | -1817.06521454 | |
| CPCM Dielectric | -0.02493688 | Eh |
| Nuclear Repulsion | 2225.06483913 | Eh |
| Dispersion correction | -0.023593459 | Eh |
Report data
This HTML file
