GENERAL INFO
| Title: | triticonazole_Z_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205586 |
| 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 |
|---|---|---|
| Cl1 | C22 | 1.731860 |
| O2 | C7 | 1.401745 |
| O2 | H35 | 0.963717 |
| N3 | C11 | 1.441120 |
| N3 | C16 | 1.334694 |
| N3 | N4 | 1.334338 |
| N4 | C19 | 1.308285 |
| N5 | C19 | 1.347022 |
| N5 | C16 | 1.312465 |
| C6 | C7 | 1.556001 |
| C6 | C8 | 1.534834 |
| C6 | C12 | 1.530924 |
| C6 | C13 | 1.523372 |
| C7 | C11 | 1.542262 |
| C7 | C9 | 1.516878 |
| C8 | C10 | 1.538882 |
| C8 | H24 | 1.092136 |
| C8 | H23 | 1.090674 |
| C9 | C10 | 1.502538 |
| C9 | C14 | 1.335734 |
| C10 | H26 | 1.093100 |
| C10 | H25 | 1.092635 |
| C11 | H28 | 1.090303 |
| C11 | H27 | 1.087315 |
| C12 | H29 | 1.092716 |
| C12 | H31 | 1.091680 |
| C12 | H30 | 1.091299 |
| C13 | H32 | 1.092041 |
| C13 | H33 | 1.091579 |
| C13 | H34 | 1.090975 |
| C14 | C15 | 1.460621 |
| C14 | H36 | 1.086329 |
| C15 | C18 | 1.400252 |
| C15 | C17 | 1.398960 |
| C16 | H37 | 1.077874 |
| C17 | C20 | 1.385229 |
| C17 | H38 | 1.078828 |
| C18 | C21 | 1.383227 |
| C18 | H39 | 1.083218 |
| C19 | H40 | 1.079012 |
| C20 | C22 | 1.385370 |
| C20 | H41 | 1.081611 |
| C21 | C22 | 1.385869 |
| C21 | H42 | 1.081701 |
Solvation input
| CPCM Dielectric | -0.02671985Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.62811879 | Eh |
| Nuclear Repulsion | 1955.34104384 | Eh |
| Electronic Energy | -3314.96916263 | Eh |
| One Electron Energy | -5741.85673075 | Eh |
| Two Electron Energy | 2426.88756812 | Eh |
| Potential Energy | -2714.62122852 | Eh |
| Kinetic Energy | 1354.99310974 | Eh |
| Virial Ratio | 2.00342069 | |
| Dispersion correction | -0.023884842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.24283 | 34.43939 | -1.80345 |
| y | 16.04775 | -14.01129 | 2.03646 |
| z | -0.54499 | 0.61862 | 0.07363 |
| μ [Debye] | 6.91679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62811879 | Eh |
| Final Single Point Energy | -1359.65200363 | |
| CPCM Dielectric | -0.02671985 | Eh |
| Nuclear Repulsion | 1955.34104384 | Eh |
| Dispersion correction | -0.023884842 | Eh |
Report data
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