GENERAL INFO
| Title: | triticonazole_Z_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205572 |
| 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 | 1.732074 |
| O2 | C7 | 1.401360 |
| O2 | H35 | 0.963890 |
| N3 | C11 | 1.441965 |
| N3 | C16 | 1.334292 |
| N3 | N4 | 1.334076 |
| N4 | C19 | 1.308329 |
| N5 | C19 | 1.347241 |
| N5 | C16 | 1.312768 |
| C6 | C7 | 1.555927 |
| C6 | C8 | 1.536909 |
| C6 | C12 | 1.530851 |
| C6 | C13 | 1.522806 |
| C7 | C11 | 1.541542 |
| C7 | C9 | 1.513241 |
| C8 | C10 | 1.542584 |
| C8 | H24 | 1.092290 |
| C8 | H23 | 1.090923 |
| C9 | C10 | 1.502697 |
| C9 | C14 | 1.334292 |
| C10 | H26 | 1.092669 |
| C10 | H25 | 1.092358 |
| C11 | H28 | 1.090488 |
| C11 | H27 | 1.087667 |
| C12 | H31 | 1.092810 |
| C12 | H30 | 1.092001 |
| C12 | H29 | 1.091425 |
| C13 | H33 | 1.092182 |
| C13 | H34 | 1.091970 |
| C13 | H32 | 1.091227 |
| C14 | C15 | 1.462845 |
| C14 | H36 | 1.086473 |
| C15 | C18 | 1.398400 |
| C15 | C17 | 1.397029 |
| C16 | H37 | 1.078223 |
| C17 | C20 | 1.385594 |
| C17 | H38 | 1.080364 |
| C18 | C21 | 1.383960 |
| C18 | H39 | 1.083370 |
| C19 | H40 | 1.079184 |
| C20 | C22 | 1.385528 |
| C20 | H41 | 1.081763 |
| C21 | C22 | 1.386548 |
| C21 | H42 | 1.081668 |
Solvation input
| CPCM Dielectric | -0.02655828Eh |
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 | -1359.62832133 | Eh |
| Nuclear Repulsion | 1955.01806119 | Eh |
| Electronic Energy | -3314.64638252 | Eh |
| One Electron Energy | -5741.19295375 | Eh |
| Two Electron Energy | 2426.54657123 | Eh |
| Potential Energy | -2714.61584986 | Eh |
| Kinetic Energy | 1354.98752852 | Eh |
| Virial Ratio | 2.00342497 | |
| Dispersion correction | -0.023981204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.40285 | 33.66669 | -1.73616 |
| y | 15.44678 | -13.46897 | 1.97781 |
| z | -0.02932 | 0.20195 | 0.17263 |
| μ [Debye] | 6.70369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62832133 | Eh |
| Final Single Point Energy | -1359.65230253 | |
| CPCM Dielectric | -0.02655828 | Eh |
| Nuclear Repulsion | 1955.01806119 | Eh |
| Dispersion correction | -0.023981204 | Eh |
Report data
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