GENERAL INFO
| Title: | triticonazole_E_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205636 |
| 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 | 1.395265 |
| O1 | H28 | 0.970541 |
| N2 | C10 | 1.449161 |
| N2 | N3 | 1.335426 |
| N2 | C14 | 1.332370 |
| N3 | C15 | 1.310695 |
| N4 | C15 | 1.343798 |
| N4 | C14 | 1.313690 |
| C5 | C6 | 1.565613 |
| C5 | C7 | 1.534171 |
| C5 | C11 | 1.532344 |
| C5 | C12 | 1.523591 |
| C6 | C10 | 1.548478 |
| C6 | C8 | 1.517841 |
| C7 | C9 | 1.536621 |
| C7 | H17 | 1.093205 |
| C7 | H16 | 1.091195 |
| C8 | C9 | 1.511096 |
| C8 | C13 | 1.334403 |
| C9 | H19 | 1.092856 |
| C9 | H18 | 1.091298 |
| C10 | H20 | 1.090814 |
| C10 | H21 | 1.089097 |
| C11 | H23 | 1.092161 |
| C11 | H22 | 1.091994 |
| C11 | H24 | 1.090360 |
| C12 | H26 | 1.092368 |
| C12 | H25 | 1.091898 |
| C12 | H27 | 1.089904 |
| C13 | C31 | 1.470705 |
| C13 | H42 | 1.088261 |
| C14 | H29 | 1.078794 |
| C15 | H30 | 1.078664 |
| C31 | C33 | 1.396106 |
| C31 | C34 | 1.394912 |
| C32 | Cl41 | 1.733781 |
| C32 | C35 | 1.386346 |
| C32 | C36 | 1.384909 |
| C33 | C36 | 1.386135 |
| C33 | H37 | 1.083350 |
| C34 | C35 | 1.384915 |
| C34 | H38 | 1.080170 |
| C35 | H39 | 1.081764 |
| C36 | H40 | 1.081669 |
Solvation input
| CPCM Dielectric | -0.02659491Eh |
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 | -1359.61751610 | Eh |
| Nuclear Repulsion | 1956.91224297 | Eh |
| Electronic Energy | -3316.52975906 | Eh |
| One Electron Energy | -5745.17900179 | Eh |
| Two Electron Energy | 2428.64924273 | Eh |
| Potential Energy | -2714.59240796 | Eh |
| Kinetic Energy | 1354.97489186 | Eh |
| Virial Ratio | 2.00342635 | |
| Dispersion correction | -0.024229237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.96061 | -33.89675 | 2.06387 |
| y | -1.33218 | 1.19139 | -0.14080 |
| z | 1.27021 | 0.22310 | 1.49331 |
| μ [Debye] | 6.48499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6175161 | Eh |
| Final Single Point Energy | -1359.64174533 | |
| CPCM Dielectric | -0.02659491 | Eh |
| Nuclear Repulsion | 1956.91224297 | Eh |
| Dispersion correction | -0.024229237 | Eh |
Report data
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