GENERAL INFO
| Title: | propiconazole_RR_CONF156_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207300 |
| 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 | 1.731808 |
| Cl2 | C21 | 1.727376 |
| O3 | C9 | 1.425385 |
| O3 | C8 | 1.394768 |
| O4 | C10 | 1.418717 |
| O4 | C8 | 1.399907 |
| N5 | C12 | 1.437279 |
| N5 | C20 | 1.336139 |
| N5 | N6 | 1.334759 |
| N6 | C22 | 1.307895 |
| N7 | C22 | 1.348767 |
| N7 | C20 | 1.310648 |
| C8 | C12 | 1.538089 |
| C8 | C13 | 1.525313 |
| C9 | C11 | 1.523253 |
| C9 | C10 | 1.520153 |
| C9 | H23 | 1.091458 |
| C10 | H25 | 1.094909 |
| C10 | H24 | 1.090816 |
| C11 | C14 | 1.527356 |
| C11 | H27 | 1.094193 |
| C11 | H26 | 1.094131 |
| C12 | H29 | 1.089152 |
| C12 | H28 | 1.088586 |
| C13 | C15 | 1.394077 |
| C13 | C16 | 1.391409 |
| C14 | C17 | 1.522150 |
| C14 | H31 | 1.094398 |
| C14 | H30 | 1.092423 |
| C15 | C18 | 1.387249 |
| C16 | C19 | 1.384076 |
| C16 | H32 | 1.080414 |
| C17 | H34 | 1.091830 |
| C17 | H35 | 1.091034 |
| C17 | H33 | 1.090873 |
| C18 | C21 | 1.383487 |
| C18 | H36 | 1.081086 |
| C19 | C21 | 1.383403 |
| C19 | H37 | 1.080880 |
| C20 | H38 | 1.078217 |
| C22 | H39 | 1.078687 |
Solvation input
| CPCM Dielectric | -0.02338928Eh |
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 | -1817.04199545 | Eh |
| Nuclear Repulsion | 2169.20532423 | Eh |
| Electronic Energy | -3986.24731967 | Eh |
| One Electron Energy | -6803.66938621 | Eh |
| Two Electron Energy | 2817.42206654 | Eh |
| Potential Energy | -3628.95446757 | Eh |
| Kinetic Energy | 1811.91247213 | Eh |
| Virial Ratio | 2.00283100 | |
| Dispersion correction | -0.022296670 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.18146 | 30.15756 | -1.02390 |
| y | 21.43698 | -22.38671 | -0.94973 |
| z | 6.36403 | -6.42993 | -0.06590 |
| μ [Debye] | 3.55371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04199545 | Eh |
| Final Single Point Energy | -1817.06429212 | |
| CPCM Dielectric | -0.02338928 | Eh |
| Nuclear Repulsion | 2169.20532423 | Eh |
| Dispersion correction | -0.022296670 | Eh |
Report data
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