GENERAL INFO
| Title: | propiconazole_RR_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207262 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734480 |
| Cl2 | C21 | 1.727916 |
| O3 | C9 | 1.426216 |
| O3 | C8 | 1.394731 |
| O4 | C10 | 1.419647 |
| O4 | C8 | 1.400331 |
| N5 | C12 | 1.438785 |
| N5 | C20 | 1.336012 |
| N5 | N6 | 1.334145 |
| N6 | C22 | 1.308241 |
| N7 | C22 | 1.347628 |
| N7 | C20 | 1.309896 |
| C8 | C12 | 1.539638 |
| C8 | C13 | 1.528764 |
| C9 | C11 | 1.520958 |
| C9 | C10 | 1.520180 |
| C9 | H23 | 1.092392 |
| C10 | H25 | 1.094378 |
| C10 | H24 | 1.090895 |
| C11 | C14 | 1.522994 |
| C11 | H26 | 1.095156 |
| C11 | H27 | 1.094757 |
| C12 | H29 | 1.089908 |
| C12 | H28 | 1.088128 |
| C13 | C15 | 1.393378 |
| C13 | C16 | 1.392083 |
| C14 | C17 | 1.520896 |
| C14 | H30 | 1.094510 |
| C14 | H31 | 1.092064 |
| C15 | C18 | 1.387063 |
| C16 | C19 | 1.383970 |
| C16 | H32 | 1.080193 |
| C17 | H35 | 1.092128 |
| C17 | H34 | 1.091979 |
| C17 | H33 | 1.090969 |
| C18 | C21 | 1.383007 |
| C18 | H36 | 1.081247 |
| C19 | C21 | 1.383173 |
| C19 | H37 | 1.081056 |
| C20 | H38 | 1.079085 |
| C22 | H39 | 1.079067 |
Solvation input
| CPCM Dielectric | -0.02485599Eh |
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 | -1817.04226417 | Eh |
| Nuclear Repulsion | 2237.23082344 | Eh |
| Electronic Energy | -4054.27308761 | Eh |
| One Electron Energy | -6940.16271345 | Eh |
| Two Electron Energy | 2885.88962583 | Eh |
| Potential Energy | -3628.95473231 | Eh |
| Kinetic Energy | 1811.91246813 | Eh |
| Virial Ratio | 2.00283115 | |
| Dispersion correction | -0.024282316 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.09612 | 22.97052 | -2.12560 |
| y | 10.06192 | -9.67051 | 0.39142 |
| z | -10.42200 | 10.16721 | -0.25479 |
| μ [Debye] | 5.53173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04226417 | Eh |
| Final Single Point Energy | -1817.06654649 | |
| CPCM Dielectric | -0.02485599 | Eh |
| Nuclear Repulsion | 2237.23082344 | Eh |
| Dispersion correction | -0.024282316 | Eh |
Report data
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