GENERAL INFO
| Title: | triticonazole_E_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205634 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.398656 |
| O1 | H28 | 0.961792 |
| N2 | C10 | 1.443335 |
| N2 | N3 | 1.334708 |
| N2 | C14 | 1.334550 |
| N3 | C15 | 1.309374 |
| N4 | C15 | 1.347260 |
| N4 | C14 | 1.312597 |
| C5 | C6 | 1.561505 |
| C5 | C7 | 1.538726 |
| C5 | C11 | 1.530946 |
| C5 | C12 | 1.522681 |
| C6 | C10 | 1.536647 |
| C6 | C8 | 1.514105 |
| C7 | C9 | 1.542359 |
| C7 | H17 | 1.092096 |
| C7 | H16 | 1.091043 |
| C8 | C9 | 1.507610 |
| C8 | C13 | 1.329620 |
| C9 | H19 | 1.093072 |
| C9 | H18 | 1.090315 |
| C10 | H21 | 1.090318 |
| C10 | H20 | 1.087746 |
| C11 | H24 | 1.092810 |
| C11 | H23 | 1.092351 |
| C11 | H22 | 1.091411 |
| C12 | H25 | 1.092150 |
| C12 | H26 | 1.092072 |
| C12 | H27 | 1.090957 |
| C13 | C31 | 1.480608 |
| C13 | H42 | 1.088469 |
| C14 | H29 | 1.077971 |
| C15 | H30 | 1.079253 |
| C31 | C34 | 1.393903 |
| C31 | C33 | 1.391897 |
| C32 | Cl41 | 1.734185 |
| C32 | C36 | 1.385547 |
| C32 | C35 | 1.385300 |
| C33 | C36 | 1.386237 |
| C33 | H37 | 1.081647 |
| C34 | C35 | 1.386935 |
| C34 | H38 | 1.084133 |
| C35 | H39 | 1.081676 |
| C36 | H40 | 1.081693 |
Solvation input
| CPCM Dielectric | -0.02421300Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.61780890 | Eh |
| Nuclear Repulsion | 2011.44623660 | Eh |
| Electronic Energy | -3371.06404550 | Eh |
| One Electron Energy | -5854.20402787 | Eh |
| Two Electron Energy | 2483.13998237 | Eh |
| Potential Energy | -2714.60024056 | Eh |
| Kinetic Energy | 1354.98243166 | Eh |
| Virial Ratio | 2.00342099 | |
| Dispersion correction | -0.026268261 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.14178 | -35.71175 | 2.43003 |
| y | 3.78642 | -2.49930 | 1.28711 |
| z | 1.57581 | -1.31337 | 0.26244 |
| μ [Debye] | 7.02133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6178089 | Eh |
| Final Single Point Energy | -1359.64407716 | |
| CPCM Dielectric | -0.024213 | Eh |
| Nuclear Repulsion | 2011.4462366 | Eh |
| Dispersion correction | -0.026268261 | Eh |
Report data
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