GENERAL INFO
| Title: | triticonazole_Z_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432656 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.732008 |
| O2 | C7 | 1.402573 |
| O2 | H35 | 0.963671 |
| N3 | C11 | 1.442349 |
| N3 | C16 | 1.334659 |
| N3 | N4 | 1.334124 |
| N4 | C19 | 1.307844 |
| N5 | C19 | 1.347409 |
| N5 | C16 | 1.312162 |
| C6 | C12 | 1.531054 |
| C6 | C13 | 1.522791 |
| C6 | C8 | 1.533289 |
| C6 | C7 | 1.557526 |
| C7 | C11 | 1.540281 |
| C7 | C9 | 1.520932 |
| C8 | H24 | 1.092956 |
| C8 | H23 | 1.090983 |
| C8 | C10 | 1.534115 |
| C9 | C10 | 1.504040 |
| C9 | C14 | 1.336152 |
| C10 | H25 | 1.093040 |
| C10 | H26 | 1.092985 |
| C11 | H27 | 1.087522 |
| C11 | H28 | 1.090434 |
| C12 | H31 | 1.092837 |
| C12 | H29 | 1.091389 |
| C12 | H30 | 1.091618 |
| C13 | H33 | 1.092261 |
| C13 | H34 | 1.091818 |
| C13 | H32 | 1.091188 |
| C14 | H36 | 1.086611 |
| C14 | C15 | 1.461193 |
| C15 | C18 | 1.399084 |
| C15 | C17 | 1.399948 |
| C16 | H37 | 1.077905 |
| C17 | C20 | 1.383356 |
| C17 | H38 | 1.083292 |
| C18 | C21 | 1.385183 |
| C18 | H39 | 1.078874 |
| C19 | H40 | 1.078941 |
| C20 | C22 | 1.385722 |
| C20 | H41 | 1.081538 |
| C21 | C22 | 1.385323 |
| C21 | H42 | 1.081652 |
Solvation input
| CPCM Dielectric | -0.02696359Eh |
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 | -1359.62837730 | Eh |
| Nuclear Repulsion | 1950.08538768 | Eh |
| Electronic Energy | -3309.71376497 | Eh |
| One Electron Energy | -5731.33867091 | Eh |
| Two Electron Energy | 2421.62490594 | Eh |
| Potential Energy | -2714.61760754 | Eh |
| Kinetic Energy | 1354.98923025 | Eh |
| Virial Ratio | 2.00342375 | |
| Dispersion correction | -0.023792766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.47772 | 34.68677 | -1.79095 |
| y | 16.03845 | -13.92403 | 2.11443 |
| z | 0.57341 | -0.37618 | 0.19723 |
| μ [Debye] | 7.06108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6283773 | Eh |
| Final Single Point Energy | -1359.65217006 | |
| CPCM Dielectric | -0.02696359 | Eh |
| Nuclear Repulsion | 1950.08538768 | Eh |
| Dispersion correction | -0.023792766 | Eh |
Report data
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