GENERAL INFO
| Title: | propiconazole_RR_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434801 |
| 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 | 1.731646 |
| Cl2 | C21 | 1.727654 |
| O3 | C9 | 1.425996 |
| O3 | C8 | 1.397055 |
| O4 | C8 | 1.394467 |
| O4 | C10 | 1.416039 |
| N5 | C12 | 1.437509 |
| N5 | C20 | 1.335481 |
| N5 | N6 | 1.334498 |
| N6 | C22 | 1.307399 |
| N7 | C22 | 1.348064 |
| N7 | C20 | 1.310373 |
| C8 | C13 | 1.526762 |
| C8 | C12 | 1.534019 |
| C9 | C11 | 1.511900 |
| C9 | H23 | 1.098054 |
| C9 | C10 | 1.518745 |
| C10 | H25 | 1.089049 |
| C10 | H24 | 1.097215 |
| C11 | H27 | 1.095271 |
| C11 | C14 | 1.523821 |
| C11 | H26 | 1.095079 |
| C12 | H29 | 1.088537 |
| C12 | H28 | 1.089048 |
| C13 | C15 | 1.394356 |
| C13 | C16 | 1.391370 |
| C14 | H30 | 1.094442 |
| C14 | C17 | 1.520451 |
| C14 | H31 | 1.092647 |
| C15 | C18 | 1.387042 |
| C16 | H32 | 1.081110 |
| C16 | C19 | 1.384604 |
| C17 | H33 | 1.090984 |
| C17 | H35 | 1.091959 |
| C17 | H34 | 1.092020 |
| C18 | C21 | 1.383718 |
| C18 | H36 | 1.081219 |
| C19 | H37 | 1.081077 |
| C19 | C21 | 1.383205 |
| C20 | H38 | 1.078268 |
| C22 | H39 | 1.079071 |
Solvation input
| CPCM Dielectric | -0.02292776Eh |
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 | -1817.04558376 | Eh |
| Nuclear Repulsion | 2170.70303200 | Eh |
| Electronic Energy | -3987.74861576 | Eh |
| One Electron Energy | -6806.63662701 | Eh |
| Two Electron Energy | 2818.88801125 | Eh |
| Potential Energy | -3628.97032711 | Eh |
| Kinetic Energy | 1811.92474335 | Eh |
| Virial Ratio | 2.00282619 | |
| Dispersion correction | -0.021812529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.21053 | 23.51425 | -0.69628 |
| y | 23.29869 | -24.27549 | -0.97680 |
| z | -4.27657 | 3.45040 | -0.82617 |
| μ [Debye] | 3.70223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04558376 | Eh |
| Final Single Point Energy | -1817.06739629 | |
| CPCM Dielectric | -0.02292776 | Eh |
| Nuclear Repulsion | 2170.703032 | Eh |
| Dispersion correction | -0.021812529 | Eh |
Report data
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