GENERAL INFO
| Title: | triticonazole_Z_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205569 |
| 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 | 1.732409 |
| O2 | C7 | 1.401458 |
| O2 | H35 | 0.963880 |
| N3 | C11 | 1.442305 |
| N3 | N4 | 1.334403 |
| N3 | C16 | 1.334164 |
| N4 | C19 | 1.308210 |
| N5 | C19 | 1.346958 |
| N5 | C16 | 1.312781 |
| C6 | C7 | 1.555704 |
| C6 | C8 | 1.536743 |
| C6 | C12 | 1.530705 |
| C6 | C13 | 1.522824 |
| C7 | C11 | 1.541058 |
| C7 | C9 | 1.514135 |
| C8 | C10 | 1.542295 |
| C8 | H24 | 1.092255 |
| C8 | H23 | 1.090866 |
| C9 | C10 | 1.502467 |
| C9 | C14 | 1.334715 |
| C10 | H26 | 1.092912 |
| C10 | H25 | 1.092429 |
| C11 | H28 | 1.090552 |
| C11 | H27 | 1.087707 |
| C12 | H29 | 1.092789 |
| C12 | H31 | 1.091948 |
| C12 | H30 | 1.091389 |
| C13 | H32 | 1.092138 |
| C13 | H33 | 1.091933 |
| C13 | H34 | 1.091234 |
| C14 | C15 | 1.462440 |
| C14 | H36 | 1.086398 |
| C15 | C17 | 1.398802 |
| C15 | C18 | 1.397291 |
| C16 | H37 | 1.078076 |
| C17 | C20 | 1.383908 |
| C17 | H38 | 1.083340 |
| C18 | C21 | 1.385602 |
| C18 | H39 | 1.080020 |
| C19 | H40 | 1.079093 |
| C20 | C22 | 1.386402 |
| C20 | H41 | 1.081682 |
| C21 | C22 | 1.385413 |
| C21 | H42 | 1.081668 |
Solvation input
| CPCM Dielectric | -0.02653170Eh |
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 | -1359.62823993 | Eh |
| Nuclear Repulsion | 1956.17974390 | Eh |
| Electronic Energy | -3315.80798383 | Eh |
| One Electron Energy | -5743.52390706 | Eh |
| Two Electron Energy | 2427.71592324 | Eh |
| Potential Energy | -2714.61734911 | Eh |
| Kinetic Energy | 1354.98910918 | Eh |
| Virial Ratio | 2.00342374 | |
| Dispersion correction | -0.024010163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.54105 | 33.78374 | -1.75731 |
| y | 15.48511 | -13.50165 | 1.98345 |
| z | -0.20360 | 0.35735 | 0.15376 |
| μ [Debye] | 6.74697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62823993 | Eh |
| Final Single Point Energy | -1359.65225009 | |
| CPCM Dielectric | -0.0265317 | Eh |
| Nuclear Repulsion | 1956.1797439 | Eh |
| Dispersion correction | -0.024010163 | Eh |
Report data
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