GENERAL INFO
| Title: | triticonazole_Z_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205587 |
| 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 | 1.732484 |
| O2 | C7 | 1.398898 |
| O2 | H35 | 0.969338 |
| N3 | C11 | 1.444158 |
| N3 | N4 | 1.335875 |
| N3 | C16 | 1.331459 |
| N4 | C19 | 1.311205 |
| N5 | C19 | 1.343690 |
| N5 | C16 | 1.313769 |
| C6 | C7 | 1.551047 |
| C6 | C8 | 1.537197 |
| C6 | C12 | 1.530904 |
| C6 | C13 | 1.523155 |
| C7 | C11 | 1.547244 |
| C7 | C9 | 1.518666 |
| C8 | C10 | 1.541245 |
| C8 | H24 | 1.092586 |
| C8 | H23 | 1.090797 |
| C9 | C10 | 1.504746 |
| C9 | C14 | 1.334355 |
| C10 | H26 | 1.093473 |
| C10 | H25 | 1.092634 |
| C11 | H28 | 1.090691 |
| C11 | H27 | 1.088719 |
| C12 | H30 | 1.092124 |
| C12 | H31 | 1.091864 |
| C12 | H29 | 1.090163 |
| C13 | H32 | 1.091972 |
| C13 | H34 | 1.091898 |
| C13 | H33 | 1.091423 |
| C14 | C15 | 1.462911 |
| C14 | H36 | 1.085839 |
| C15 | C18 | 1.399000 |
| C15 | C17 | 1.397594 |
| C16 | H37 | 1.078700 |
| C17 | C20 | 1.385624 |
| C17 | H38 | 1.080109 |
| C18 | C21 | 1.383877 |
| C18 | H39 | 1.083291 |
| C19 | H40 | 1.078838 |
| C20 | C22 | 1.385388 |
| C20 | H41 | 1.081663 |
| C21 | C22 | 1.386337 |
| C21 | H42 | 1.081678 |
Solvation input
| CPCM Dielectric | -0.02713132Eh |
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 | -1359.62950063 | Eh |
| Nuclear Repulsion | 1950.04894886 | Eh |
| Electronic Energy | -3309.67844950 | Eh |
| One Electron Energy | -5731.11583732 | Eh |
| Two Electron Energy | 2421.43738782 | Eh |
| Potential Energy | -2714.60986407 | Eh |
| Kinetic Energy | 1354.98036344 | Eh |
| Virial Ratio | 2.00343115 | |
| Dispersion correction | -0.023589938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.12415 | 33.55570 | -1.56845 |
| y | 14.22666 | -13.35309 | 0.87357 |
| z | -1.95013 | 0.63737 | -1.31276 |
| μ [Debye] | 5.65314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62950063 | Eh |
| Final Single Point Energy | -1359.65309057 | |
| CPCM Dielectric | -0.02713132 | Eh |
| Nuclear Repulsion | 1950.04894886 | Eh |
| Dispersion correction | -0.023589938 | Eh |
Report data
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