GENERAL INFO
| Title: | propiconazole_RR_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207261 |
| 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 | 1.731018 |
| Cl2 | C21 | 1.728437 |
| O3 | C9 | 1.427432 |
| O3 | C8 | 1.399416 |
| O4 | C10 | 1.415373 |
| O4 | C8 | 1.396221 |
| N5 | C12 | 1.439442 |
| N5 | C20 | 1.336360 |
| N5 | N6 | 1.335200 |
| N6 | C22 | 1.307822 |
| N7 | C22 | 1.348180 |
| N7 | C20 | 1.311134 |
| C8 | C12 | 1.543988 |
| C8 | C13 | 1.520272 |
| C9 | C10 | 1.523099 |
| C9 | C11 | 1.520284 |
| C9 | H23 | 1.093336 |
| C10 | H25 | 1.095876 |
| C10 | H24 | 1.090065 |
| C11 | C14 | 1.524063 |
| C11 | H26 | 1.095325 |
| C11 | H27 | 1.094759 |
| C12 | H29 | 1.091333 |
| C12 | H28 | 1.087113 |
| C13 | C15 | 1.392368 |
| C13 | C16 | 1.391380 |
| C14 | C17 | 1.522096 |
| C14 | H31 | 1.093423 |
| C14 | H30 | 1.092430 |
| C15 | C18 | 1.386618 |
| C16 | C19 | 1.384024 |
| C16 | H32 | 1.079948 |
| C17 | H35 | 1.092095 |
| C17 | H33 | 1.092053 |
| C17 | H34 | 1.090824 |
| C18 | C21 | 1.383163 |
| C18 | H36 | 1.081063 |
| C19 | C21 | 1.382796 |
| C19 | H37 | 1.081093 |
| C20 | H38 | 1.078537 |
| C22 | H39 | 1.079088 |
Solvation input
| CPCM Dielectric | -0.02507448Eh |
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 | -1817.04169621 | Eh |
| Nuclear Repulsion | 2226.54524781 | Eh |
| Electronic Energy | -4043.58694402 | Eh |
| One Electron Energy | -6919.05294497 | Eh |
| Two Electron Energy | 2875.46600095 | Eh |
| Potential Energy | -3628.95072807 | Eh |
| Kinetic Energy | 1811.90903186 | Eh |
| Virial Ratio | 2.00283274 | |
| Dispersion correction | -0.023847364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.36000 | 25.04725 | -2.31275 |
| y | 13.96919 | -12.57125 | 1.39793 |
| z | -16.05663 | 15.26912 | -0.78752 |
| μ [Debye] | 7.15471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04169621 | Eh |
| Final Single Point Energy | -1817.06554357 | |
| CPCM Dielectric | -0.02507448 | Eh |
| Nuclear Repulsion | 2226.54524781 | Eh |
| Dispersion correction | -0.023847364 | Eh |
Report data
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