GENERAL INFO
| Title: | triticonazole_E_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205649 |
| 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 | 1.399029 |
| O1 | H28 | 0.961655 |
| N2 | C10 | 1.442906 |
| N2 | C14 | 1.335400 |
| N2 | N3 | 1.335037 |
| N3 | C15 | 1.309283 |
| N4 | C15 | 1.347298 |
| N4 | C14 | 1.311516 |
| C5 | C6 | 1.561646 |
| C5 | C7 | 1.535493 |
| C5 | C11 | 1.531475 |
| C5 | C12 | 1.522496 |
| C6 | C10 | 1.537033 |
| C6 | C8 | 1.515712 |
| C7 | C9 | 1.539455 |
| C7 | H17 | 1.092309 |
| C7 | H16 | 1.091023 |
| C8 | C9 | 1.510690 |
| C8 | C13 | 1.330439 |
| C9 | H19 | 1.092669 |
| C9 | H18 | 1.090784 |
| C10 | H21 | 1.090376 |
| C10 | H20 | 1.087721 |
| C11 | H22 | 1.092967 |
| C11 | H24 | 1.092442 |
| C11 | H23 | 1.091353 |
| C12 | H27 | 1.092197 |
| C12 | H25 | 1.091939 |
| C12 | H26 | 1.090896 |
| C13 | C31 | 1.478857 |
| C13 | H42 | 1.088723 |
| C14 | H29 | 1.077946 |
| C15 | H30 | 1.079246 |
| C31 | C34 | 1.393183 |
| C31 | C33 | 1.392570 |
| C32 | Cl41 | 1.734195 |
| C32 | C35 | 1.385582 |
| C32 | C36 | 1.385224 |
| C33 | C36 | 1.385393 |
| C33 | H37 | 1.082000 |
| C34 | C35 | 1.386572 |
| C34 | H38 | 1.083903 |
| C35 | H39 | 1.081758 |
| C36 | H40 | 1.081639 |
Solvation input
| CPCM Dielectric | -0.02521836Eh |
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 | -1359.61750362 | Eh |
| Nuclear Repulsion | 2015.43268953 | Eh |
| Electronic Energy | -3375.05019315 | Eh |
| One Electron Energy | -5862.31878376 | Eh |
| Two Electron Energy | 2487.26859061 | Eh |
| Potential Energy | -2714.59958114 | Eh |
| Kinetic Energy | 1354.98207752 | Eh |
| Virial Ratio | 2.00342102 | |
| Dispersion correction | -0.026352799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.19458 | -36.56238 | 2.63220 |
| y | 4.35398 | -3.07928 | 1.27470 |
| z | 1.49988 | -1.22999 | 0.26989 |
| μ [Debye] | 7.46534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61750362 | Eh |
| Final Single Point Energy | -1359.64385642 | |
| CPCM Dielectric | -0.02521836 | Eh |
| Nuclear Repulsion | 2015.43268953 | Eh |
| Dispersion correction | -0.026352799 | Eh |
Report data
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