GENERAL INFO
| Title: | propiconazole_RS_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434643 |
| 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 | 1.732250 |
| Cl2 | C21 | 1.728737 |
| O3 | C9 | 1.421204 |
| O3 | C8 | 1.388097 |
| O4 | C10 | 1.421712 |
| O4 | C8 | 1.400222 |
| N5 | C20 | 1.336486 |
| N5 | N6 | 1.334893 |
| N5 | C12 | 1.438848 |
| N6 | C22 | 1.307631 |
| N7 | C20 | 1.310832 |
| N7 | C22 | 1.348254 |
| C8 | C13 | 1.529357 |
| C8 | C12 | 1.532802 |
| C9 | C10 | 1.537015 |
| C9 | C11 | 1.514066 |
| C9 | H23 | 1.097803 |
| C10 | H24 | 1.092978 |
| C10 | H25 | 1.092610 |
| C11 | H27 | 1.094998 |
| C11 | H26 | 1.093902 |
| C11 | C14 | 1.524596 |
| C12 | H28 | 1.090152 |
| C12 | H29 | 1.087551 |
| C13 | C15 | 1.393140 |
| C13 | C16 | 1.391453 |
| C14 | C17 | 1.520728 |
| C14 | H31 | 1.093926 |
| C14 | H30 | 1.094512 |
| C15 | C18 | 1.386416 |
| C16 | C19 | 1.384498 |
| C16 | H32 | 1.080692 |
| C17 | H35 | 1.090717 |
| C17 | H33 | 1.091696 |
| C17 | H34 | 1.091687 |
| C18 | H36 | 1.081156 |
| C18 | C21 | 1.383828 |
| C19 | H37 | 1.081071 |
| C19 | C21 | 1.382532 |
| C20 | H38 | 1.078632 |
| C22 | H39 | 1.079006 |
Solvation input
| CPCM Dielectric | -0.02360417Eh |
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 | -1817.04485516 | Eh |
| Nuclear Repulsion | 2177.26401541 | Eh |
| Electronic Energy | -3994.30887056 | Eh |
| One Electron Energy | -6820.20681146 | Eh |
| Two Electron Energy | 2825.89794090 | Eh |
| Potential Energy | -3628.95092689 | Eh |
| Kinetic Energy | 1811.90607174 | Eh |
| Virial Ratio | 2.00283612 | |
| Dispersion correction | -0.022010876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.23126 | 30.98064 | -1.25062 |
| y | -21.26260 | 19.56176 | -1.70084 |
| z | 19.28600 | -17.84200 | 1.44400 |
| μ [Debye] | 6.50126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04485516 | Eh |
| Final Single Point Energy | -1817.06686604 | |
| CPCM Dielectric | -0.02360417 | Eh |
| Nuclear Repulsion | 2177.26401541 | Eh |
| Dispersion correction | -0.022010876 | Eh |
Report data
This HTML file
