GENERAL INFO
| Title: | triticonazole_E_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205638 |
| 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 | 1.395457 |
| O1 | H28 | 0.970655 |
| N2 | C10 | 1.448572 |
| N2 | N3 | 1.335789 |
| N2 | C14 | 1.332572 |
| N3 | C15 | 1.310818 |
| N4 | C15 | 1.343686 |
| N4 | C14 | 1.313263 |
| C5 | C6 | 1.565557 |
| C5 | C7 | 1.533774 |
| C5 | C11 | 1.532403 |
| C5 | C12 | 1.523667 |
| C6 | C10 | 1.548822 |
| C6 | C8 | 1.517784 |
| C7 | C9 | 1.536220 |
| C7 | H17 | 1.092935 |
| C7 | H16 | 1.091083 |
| C8 | C9 | 1.511331 |
| C8 | C13 | 1.334832 |
| C9 | H19 | 1.092786 |
| C9 | H18 | 1.091326 |
| C10 | H20 | 1.090719 |
| C10 | H21 | 1.089097 |
| C11 | H24 | 1.091853 |
| C11 | H22 | 1.091620 |
| C11 | H23 | 1.089940 |
| C12 | H27 | 1.092286 |
| C12 | H26 | 1.091909 |
| C12 | H25 | 1.089916 |
| C13 | C31 | 1.469935 |
| C13 | H42 | 1.088335 |
| C14 | H29 | 1.078807 |
| C15 | H30 | 1.078654 |
| C31 | C33 | 1.396803 |
| C31 | C34 | 1.395297 |
| C32 | Cl41 | 1.733811 |
| C32 | C35 | 1.386286 |
| C32 | C36 | 1.384841 |
| C33 | C36 | 1.385726 |
| C33 | H37 | 1.083399 |
| C34 | C35 | 1.384830 |
| C34 | H38 | 1.079749 |
| C35 | H39 | 1.081656 |
| C36 | H40 | 1.081674 |
Solvation input
| CPCM Dielectric | -0.02646386Eh |
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 | -1359.61753834 | Eh |
| Nuclear Repulsion | 1954.42633736 | Eh |
| Electronic Energy | -3314.04387570 | Eh |
| One Electron Energy | -5740.19434968 | Eh |
| Two Electron Energy | 2426.15047398 | Eh |
| Potential Energy | -2714.59392552 | Eh |
| Kinetic Energy | 1354.97638718 | Eh |
| Virial Ratio | 2.00342526 | |
| Dispersion correction | -0.024160680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.13012 | -34.07675 | 2.05337 |
| y | -1.39741 | 1.25457 | -0.14285 |
| z | 1.23649 | 0.25987 | 1.49636 |
| μ [Debye] | 6.46828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61753834 | Eh |
| Final Single Point Energy | -1359.64169902 | |
| CPCM Dielectric | -0.02646386 | Eh |
| Nuclear Repulsion | 1954.42633736 | Eh |
| Dispersion correction | -0.024160680 | Eh |
Report data
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