GENERAL INFO
| Title: | triticonazole_E_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205640 |
| 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 | 1.399718 |
| O1 | H28 | 0.962684 |
| N2 | C10 | 1.443443 |
| N2 | C14 | 1.337915 |
| N2 | N3 | 1.334144 |
| N3 | C15 | 1.309523 |
| N4 | C15 | 1.346801 |
| N4 | C14 | 1.311010 |
| C5 | C6 | 1.555901 |
| C5 | C7 | 1.536067 |
| C5 | C11 | 1.531195 |
| C5 | C12 | 1.524032 |
| C6 | C10 | 1.548036 |
| C6 | C8 | 1.517707 |
| C7 | C9 | 1.536530 |
| C7 | H17 | 1.092510 |
| C7 | H16 | 1.090961 |
| C8 | C9 | 1.512921 |
| C8 | C13 | 1.330966 |
| C9 | H19 | 1.092413 |
| C9 | H18 | 1.090976 |
| C10 | H21 | 1.089484 |
| C10 | H20 | 1.088246 |
| C11 | H24 | 1.092021 |
| C11 | H22 | 1.091681 |
| C11 | H23 | 1.089863 |
| C12 | H27 | 1.091735 |
| C12 | H25 | 1.091734 |
| C12 | H26 | 1.090725 |
| C13 | C31 | 1.477457 |
| C13 | H42 | 1.088404 |
| C14 | H29 | 1.079358 |
| C15 | H30 | 1.079135 |
| C31 | C33 | 1.396241 |
| C31 | C34 | 1.395281 |
| C32 | Cl41 | 1.733069 |
| C32 | C35 | 1.385949 |
| C32 | C36 | 1.384654 |
| C33 | C36 | 1.387463 |
| C33 | H37 | 1.082015 |
| C34 | C35 | 1.384446 |
| C34 | H38 | 1.081981 |
| C35 | H39 | 1.081622 |
| C36 | H40 | 1.081697 |
Solvation input
| CPCM Dielectric | -0.02356129Eh |
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 | -1359.61672331 | Eh |
| Nuclear Repulsion | 2019.30403036 | Eh |
| Electronic Energy | -3378.92075368 | Eh |
| One Electron Energy | -5869.78880481 | Eh |
| Two Electron Energy | 2490.86805113 | Eh |
| Potential Energy | -2714.59355400 | Eh |
| Kinetic Energy | 1354.97683068 | Eh |
| Virial Ratio | 2.00342433 | |
| Dispersion correction | -0.026543266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.96336 | -36.84603 | 2.11733 |
| y | 3.34355 | -2.97531 | 0.36824 |
| z | 1.25174 | -0.90773 | 0.34402 |
| μ [Debye] | 5.53215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61672331 | Eh |
| Final Single Point Energy | -1359.64326658 | |
| CPCM Dielectric | -0.02356129 | Eh |
| Nuclear Repulsion | 2019.30403036 | Eh |
| Dispersion correction | -0.026543266 | Eh |
Report data
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