GENERAL INFO
| Title: | triticonazole_E_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205637 |
| 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 | 1.395706 |
| O1 | H28 | 0.970679 |
| N2 | C10 | 1.449073 |
| N2 | N3 | 1.335543 |
| N2 | C14 | 1.332280 |
| N3 | C15 | 1.310656 |
| N4 | C15 | 1.343711 |
| N4 | C14 | 1.313598 |
| C5 | C6 | 1.565430 |
| C5 | C7 | 1.533616 |
| C5 | C11 | 1.532210 |
| C5 | C12 | 1.523557 |
| C6 | C10 | 1.548737 |
| C6 | C8 | 1.517792 |
| C7 | C9 | 1.535607 |
| C7 | H17 | 1.093067 |
| C7 | H16 | 1.091130 |
| C8 | C9 | 1.511829 |
| C8 | C13 | 1.335422 |
| C9 | H19 | 1.092687 |
| C9 | H18 | 1.091482 |
| C10 | H20 | 1.090843 |
| C10 | H21 | 1.089042 |
| C11 | H24 | 1.091976 |
| C11 | H22 | 1.091964 |
| C11 | H23 | 1.090193 |
| C12 | H25 | 1.092353 |
| C12 | H27 | 1.091905 |
| C12 | H26 | 1.089939 |
| C13 | C31 | 1.469807 |
| C13 | H42 | 1.088321 |
| C14 | H29 | 1.078819 |
| C15 | H30 | 1.078701 |
| C31 | C33 | 1.397221 |
| C31 | C34 | 1.395795 |
| C32 | Cl41 | 1.733342 |
| C32 | C35 | 1.386289 |
| C32 | C36 | 1.384767 |
| C33 | C36 | 1.385649 |
| C33 | H37 | 1.083430 |
| C34 | C35 | 1.384828 |
| C34 | H38 | 1.079397 |
| C35 | H39 | 1.081757 |
| C36 | H40 | 1.081683 |
Solvation input
| CPCM Dielectric | -0.02676880Eh |
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 | -1359.61778086 | Eh |
| Nuclear Repulsion | 1953.28404510 | Eh |
| Electronic Energy | -3312.90182596 | Eh |
| One Electron Energy | -5737.89649779 | Eh |
| Two Electron Energy | 2424.99467184 | Eh |
| Potential Energy | -2714.59240691 | Eh |
| Kinetic Energy | 1354.97462605 | Eh |
| Virial Ratio | 2.00342675 | |
| Dispersion correction | -0.024123405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.19835 | -34.15077 | 2.04758 |
| y | -1.47040 | 1.32143 | -0.14898 |
| z | 1.24041 | 0.26356 | 1.50397 |
| μ [Debye] | 6.46870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61778086 | Eh |
| Final Single Point Energy | -1359.64190427 | |
| CPCM Dielectric | -0.0267688 | Eh |
| Nuclear Repulsion | 1953.2840451 | Eh |
| Dispersion correction | -0.024123405 | Eh |
Report data
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