GENERAL INFO
| Title: | triticonazole_Z_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205573 |
| 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 | 1.731854 |
| O2 | C7 | 1.400187 |
| O2 | H35 | 0.963807 |
| N3 | C11 | 1.441285 |
| N3 | C16 | 1.335181 |
| N3 | N4 | 1.333814 |
| N4 | C19 | 1.308603 |
| N5 | C19 | 1.347572 |
| N5 | C16 | 1.310918 |
| C6 | C7 | 1.558233 |
| C6 | C8 | 1.533280 |
| C6 | C12 | 1.531383 |
| C6 | C13 | 1.522680 |
| C7 | C11 | 1.543138 |
| C7 | C9 | 1.520219 |
| C8 | C10 | 1.535427 |
| C8 | H24 | 1.092788 |
| C8 | H23 | 1.090957 |
| C9 | C10 | 1.503823 |
| C9 | C14 | 1.336903 |
| C10 | H26 | 1.093444 |
| C10 | H25 | 1.093322 |
| C11 | H28 | 1.090035 |
| C11 | H27 | 1.089195 |
| C12 | H30 | 1.093019 |
| C12 | H29 | 1.091645 |
| C12 | H31 | 1.091452 |
| C13 | H34 | 1.092252 |
| C13 | H32 | 1.092076 |
| C13 | H33 | 1.091270 |
| C14 | C15 | 1.460960 |
| C14 | H36 | 1.086736 |
| C15 | C18 | 1.400306 |
| C15 | C17 | 1.399389 |
| C16 | H37 | 1.078881 |
| C17 | C20 | 1.385368 |
| C17 | H38 | 1.078842 |
| C18 | C21 | 1.383290 |
| C18 | H39 | 1.083259 |
| C19 | H40 | 1.079255 |
| C20 | C22 | 1.385634 |
| C20 | H41 | 1.081725 |
| C21 | C22 | 1.385739 |
| C21 | H42 | 1.081600 |
Solvation input
| CPCM Dielectric | -0.03246441Eh |
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 | -1359.62720867 | Eh |
| Nuclear Repulsion | 1950.21794752 | Eh |
| Electronic Energy | -3309.84515618 | Eh |
| One Electron Energy | -5731.44064001 | Eh |
| Two Electron Energy | 2421.59548383 | Eh |
| Potential Energy | -2714.60954255 | Eh |
| Kinetic Energy | 1354.98233388 | Eh |
| Virial Ratio | 2.00342800 | |
| Dispersion correction | -0.023772037 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.83164 | 34.54885 | -1.28279 |
| y | 16.55426 | -14.21025 | 2.34401 |
| z | -2.15440 | 1.16824 | -0.98616 |
| μ [Debye] | 7.23965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62720867 | Eh |
| Final Single Point Energy | -1359.6509807 | |
| CPCM Dielectric | -0.03246441 | Eh |
| Nuclear Repulsion | 1950.21794752 | Eh |
| Dispersion correction | -0.023772037 | Eh |
Report data
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