GENERAL INFO
| Title: | epoxiconazole_RS_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/437993 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13ClFN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.735559 |
| F2 | C21 | 1.341345 |
| O3 | C8 | 1.412225 |
| O3 | C7 | 1.412000 |
| N4 | C9 | 1.442410 |
| N4 | N5 | 1.333888 |
| N4 | C18 | 1.335103 |
| N5 | C23 | 1.308062 |
| N6 | C23 | 1.347375 |
| N6 | C18 | 1.310614 |
| C7 | C10 | 1.491866 |
| C7 | C8 | 1.469455 |
| C7 | C9 | 1.513284 |
| C8 | C11 | 1.485718 |
| C8 | H24 | 1.089648 |
| C9 | H26 | 1.089765 |
| C9 | H25 | 1.088891 |
| C10 | C12 | 1.391657 |
| C10 | C13 | 1.389384 |
| C11 | C15 | 1.390505 |
| C11 | C14 | 1.390763 |
| C12 | C16 | 1.385412 |
| C12 | H27 | 1.083163 |
| C13 | C17 | 1.387605 |
| C13 | H28 | 1.082083 |
| C14 | C19 | 1.384403 |
| C15 | H29 | 1.081991 |
| C15 | C20 | 1.386715 |
| C16 | C21 | 1.381880 |
| C16 | H30 | 1.082036 |
| C17 | C21 | 1.380136 |
| C17 | H31 | 1.082078 |
| C18 | H32 | 1.078977 |
| C19 | C22 | 1.387173 |
| C19 | H33 | 1.081594 |
| C20 | H34 | 1.081735 |
| C20 | C22 | 1.387057 |
| C22 | H35 | 1.081802 |
| C23 | H36 | 1.079066 |
Solvation input
| CPCM Dielectric | -0.02742329Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1455.23096814 | Eh |
| Nuclear Repulsion | 2009.56652475 | Eh |
| Electronic Energy | -3464.79749289 | Eh |
| One Electron Energy | -5983.89321739 | Eh |
| Two Electron Energy | 2519.09572450 | Eh |
| Potential Energy | -2905.77849597 | Eh |
| Kinetic Energy | 1450.54752783 | Eh |
| Virial Ratio | 2.00322874 | |
| Dispersion correction | -0.019784560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.85229 | 9.46179 | -1.39050 |
| y | -0.42538 | 0.99369 | 0.56832 |
| z | -5.62867 | 7.39583 | 1.76715 |
| μ [Debye] | 5.89528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23096814 | Eh |
| Final Single Point Energy | -1455.2507527 | |
| CPCM Dielectric | -0.02742329 | Eh |
| Nuclear Repulsion | 2009.56652475 | Eh |
| Dispersion correction | -0.019784560 | Eh |
Report data
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