GENERAL INFO
| Title: | propiconazole_RR_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207322 |
| 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 | 1.731629 |
| Cl2 | C21 | 1.727692 |
| O3 | C9 | 1.427243 |
| O3 | C8 | 1.398288 |
| O4 | C10 | 1.414515 |
| O4 | C8 | 1.393068 |
| N5 | C12 | 1.437571 |
| N5 | C20 | 1.335817 |
| N5 | N6 | 1.334536 |
| N6 | C22 | 1.307316 |
| N7 | C22 | 1.348459 |
| N7 | C20 | 1.310575 |
| C8 | C12 | 1.532866 |
| C8 | C13 | 1.528446 |
| C9 | C10 | 1.521066 |
| C9 | C11 | 1.515039 |
| C9 | H23 | 1.097692 |
| C10 | H24 | 1.097866 |
| C10 | H25 | 1.089173 |
| C11 | C14 | 1.525628 |
| C11 | H27 | 1.095301 |
| C11 | H26 | 1.094914 |
| C12 | H28 | 1.089015 |
| C12 | H29 | 1.088640 |
| C13 | C15 | 1.394187 |
| C13 | C16 | 1.391695 |
| C14 | C17 | 1.522065 |
| C14 | H31 | 1.094585 |
| C14 | H30 | 1.093276 |
| C15 | C18 | 1.387124 |
| C16 | C19 | 1.384531 |
| C16 | H32 | 1.081063 |
| C17 | H34 | 1.091554 |
| C17 | H35 | 1.091250 |
| C17 | H33 | 1.089042 |
| C18 | C21 | 1.383594 |
| C18 | H36 | 1.081171 |
| C19 | C21 | 1.383172 |
| C19 | H37 | 1.081079 |
| C20 | H38 | 1.078368 |
| C22 | H39 | 1.079048 |
Solvation input
| CPCM Dielectric | -0.02272926Eh |
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 | -1817.04323281 | Eh |
| Nuclear Repulsion | 2190.89591189 | Eh |
| Electronic Energy | -4007.93914470 | Eh |
| One Electron Energy | -6846.99066887 | Eh |
| Two Electron Energy | 2839.05152417 | Eh |
| Potential Energy | -3628.95838294 | Eh |
| Kinetic Energy | 1811.91515013 | Eh |
| Virial Ratio | 2.00283020 | |
| Dispersion correction | -0.022900454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.93575 | 19.16607 | -0.76968 |
| y | 23.32303 | -24.31996 | -0.99693 |
| z | -3.37507 | 2.46934 | -0.90573 |
| μ [Debye] | 3.94317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04323281 | Eh |
| Final Single Point Energy | -1817.06613327 | |
| CPCM Dielectric | -0.02272926 | Eh |
| Nuclear Repulsion | 2190.89591189 | Eh |
| Dispersion correction | -0.022900454 | Eh |
Report data
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