GENERAL INFO
| Title: | propiconazole_RR_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434847 |
| 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 | 1.730765 |
| Cl2 | C21 | 1.728321 |
| O3 | C8 | 1.392421 |
| O3 | C9 | 1.427228 |
| O4 | C10 | 1.418637 |
| O4 | C8 | 1.396173 |
| N5 | N6 | 1.334640 |
| N5 | C12 | 1.439645 |
| N5 | C20 | 1.335900 |
| N6 | C22 | 1.307309 |
| N7 | C22 | 1.347997 |
| N7 | C20 | 1.311020 |
| C8 | C12 | 1.531923 |
| C8 | C13 | 1.529868 |
| C9 | H23 | 1.093074 |
| C9 | C10 | 1.538269 |
| C9 | C11 | 1.519387 |
| C10 | H24 | 1.096218 |
| C10 | H25 | 1.089434 |
| C11 | H27 | 1.094235 |
| C11 | H26 | 1.093647 |
| C11 | C14 | 1.527948 |
| C12 | H29 | 1.090267 |
| C12 | H28 | 1.087472 |
| C13 | C15 | 1.392932 |
| C13 | C16 | 1.391270 |
| C14 | C17 | 1.522362 |
| C14 | H31 | 1.094993 |
| C14 | H30 | 1.092287 |
| C15 | C18 | 1.386378 |
| C16 | H32 | 1.081125 |
| C16 | C19 | 1.384394 |
| C17 | H35 | 1.091225 |
| C17 | H33 | 1.090848 |
| C17 | H34 | 1.091828 |
| C18 | C21 | 1.383638 |
| C18 | H36 | 1.081182 |
| C19 | C21 | 1.382761 |
| C19 | H37 | 1.080984 |
| C20 | H38 | 1.078739 |
| C22 | H39 | 1.079079 |
Solvation input
| CPCM Dielectric | -0.02367408Eh |
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 | -1817.04201840 | Eh |
| Nuclear Repulsion | 2211.18999513 | Eh |
| Electronic Energy | -4028.23201352 | Eh |
| One Electron Energy | -6888.08374994 | Eh |
| Two Electron Energy | 2859.85173641 | Eh |
| Potential Energy | -3628.95507216 | Eh |
| Kinetic Energy | 1811.91305376 | Eh |
| Virial Ratio | 2.00283069 | |
| Dispersion correction | -0.023400193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.03479 | 29.75369 | -2.28111 |
| y | 13.25451 | -12.86157 | 0.39294 |
| z | -12.75130 | 11.76314 | -0.98816 |
| μ [Debye] | 6.39721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0420184 | Eh |
| Final Single Point Energy | -1817.06541859 | |
| CPCM Dielectric | -0.02367408 | Eh |
| Nuclear Repulsion | 2211.18999513 | Eh |
| Dispersion correction | -0.023400193 | Eh |
Report data
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