GENERAL INFO
| Title: | propiconazole_RS_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434583 |
| 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 | 1.733202 |
| Cl2 | C21 | 1.727700 |
| O3 | C8 | 1.394137 |
| O3 | C9 | 1.429690 |
| O4 | C8 | 1.390753 |
| O4 | C10 | 1.414532 |
| N5 | N6 | 1.334869 |
| N5 | C20 | 1.336028 |
| N5 | C12 | 1.439078 |
| N6 | C22 | 1.308064 |
| N7 | C20 | 1.311204 |
| N7 | C22 | 1.348295 |
| C8 | C13 | 1.530870 |
| C8 | C12 | 1.531234 |
| C9 | C11 | 1.519023 |
| C9 | C10 | 1.531482 |
| C9 | H23 | 1.095199 |
| C10 | H25 | 1.095634 |
| C10 | H24 | 1.089668 |
| C11 | C14 | 1.526477 |
| C11 | H27 | 1.094368 |
| C11 | H26 | 1.094920 |
| C12 | H28 | 1.088541 |
| C12 | H29 | 1.088874 |
| C13 | C15 | 1.394623 |
| C13 | C16 | 1.391426 |
| C14 | H30 | 1.093470 |
| C14 | H31 | 1.094849 |
| C14 | C17 | 1.522630 |
| C15 | C18 | 1.386826 |
| C16 | C19 | 1.384636 |
| C16 | H32 | 1.080798 |
| C17 | H34 | 1.090292 |
| C17 | H33 | 1.090663 |
| C17 | H35 | 1.091777 |
| C18 | H36 | 1.081180 |
| C18 | C21 | 1.383671 |
| C19 | H37 | 1.080973 |
| C19 | C21 | 1.383151 |
| C20 | H38 | 1.078142 |
| C22 | H39 | 1.079003 |
Solvation input
| CPCM Dielectric | -0.02185114Eh |
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 | -1817.04187792 | Eh |
| Nuclear Repulsion | 2183.86238951 | Eh |
| Electronic Energy | -4000.90426742 | Eh |
| One Electron Energy | -6833.02189959 | Eh |
| Two Electron Energy | 2832.11763217 | Eh |
| Potential Energy | -3628.94797420 | Eh |
| Kinetic Energy | 1811.90609629 | Eh |
| Virial Ratio | 2.00283446 | |
| Dispersion correction | -0.023296433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.65712 | 36.65204 | 0.99492 |
| y | -18.29366 | 17.19187 | -1.10179 |
| z | 2.10369 | -1.29480 | 0.80889 |
| μ [Debye] | 4.29715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04187792 | Eh |
| Final Single Point Energy | -1817.06517435 | |
| CPCM Dielectric | -0.02185114 | Eh |
| Nuclear Repulsion | 2183.86238951 | Eh |
| Dispersion correction | -0.023296433 | Eh |
Report data
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