GENERAL INFO
| Title: | triticonazole_E_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205652 |
| 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 |
|---|---|---|
| O1 | C6 | 1.399173 |
| O1 | H28 | 0.961977 |
| N2 | C10 | 1.442445 |
| N2 | N3 | 1.334664 |
| N2 | C14 | 1.334601 |
| N3 | C15 | 1.308948 |
| N4 | C15 | 1.347416 |
| N4 | C14 | 1.312733 |
| C5 | C6 | 1.560373 |
| C5 | C7 | 1.540248 |
| C5 | C11 | 1.531116 |
| C5 | C12 | 1.522649 |
| C6 | C10 | 1.538639 |
| C6 | C8 | 1.513359 |
| C7 | C9 | 1.543941 |
| C7 | H17 | 1.092061 |
| C7 | H16 | 1.091002 |
| C8 | C9 | 1.506809 |
| C8 | C13 | 1.329656 |
| C9 | H19 | 1.093127 |
| C9 | H18 | 1.090124 |
| C10 | H21 | 1.090291 |
| C10 | H20 | 1.087476 |
| C11 | H24 | 1.092666 |
| C11 | H23 | 1.092466 |
| C11 | H22 | 1.091347 |
| C12 | H25 | 1.092131 |
| C12 | H26 | 1.092020 |
| C12 | H27 | 1.091046 |
| C13 | C31 | 1.480790 |
| C13 | H42 | 1.088362 |
| C14 | H29 | 1.077976 |
| C15 | H30 | 1.079185 |
| C31 | C34 | 1.394296 |
| C31 | C33 | 1.392263 |
| C32 | Cl41 | 1.733400 |
| C32 | C36 | 1.385919 |
| C32 | C35 | 1.385180 |
| C33 | C36 | 1.386148 |
| C33 | H37 | 1.081635 |
| C34 | C35 | 1.387043 |
| C34 | H38 | 1.084443 |
| C35 | H39 | 1.081780 |
| C36 | H40 | 1.081706 |
Solvation input
| CPCM Dielectric | -0.02372447Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.61747222 | Eh |
| Nuclear Repulsion | 2009.61677621 | Eh |
| Electronic Energy | -3369.23424842 | Eh |
| One Electron Energy | -5850.46879781 | Eh |
| Two Electron Energy | 2481.23454939 | Eh |
| Potential Energy | -2714.60028533 | Eh |
| Kinetic Energy | 1354.98281311 | Eh |
| Virial Ratio | 2.00342046 | |
| Dispersion correction | -0.026273280 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.50195 | -35.20774 | 2.29421 |
| y | 3.40881 | -2.10756 | 1.30126 |
| z | 1.67053 | -1.41279 | 0.25773 |
| μ [Debye] | 6.73605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61747222 | Eh |
| Final Single Point Energy | -1359.6437455 | |
| CPCM Dielectric | -0.02372447 | Eh |
| Nuclear Repulsion | 2009.61677621 | Eh |
| Dispersion correction | -0.026273280 | Eh |
Report data
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