GENERAL INFO
| Title: | triticonazole_Z_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432664 |
| 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 | 1.732432 |
| O2 | C7 | 1.401441 |
| O2 | H35 | 0.968917 |
| N3 | C11 | 1.442893 |
| N3 | N4 | 1.337375 |
| N3 | C16 | 1.332220 |
| N4 | C19 | 1.311756 |
| N5 | C16 | 1.314188 |
| N5 | C19 | 1.344513 |
| C6 | C12 | 1.531746 |
| C6 | C13 | 1.523293 |
| C6 | C8 | 1.533890 |
| C6 | C7 | 1.552856 |
| C7 | C11 | 1.549106 |
| C7 | C9 | 1.525963 |
| C8 | H24 | 1.093530 |
| C8 | H23 | 1.091093 |
| C8 | C10 | 1.531770 |
| C9 | C10 | 1.505995 |
| C9 | C14 | 1.335375 |
| C10 | H26 | 1.093056 |
| C10 | H25 | 1.092717 |
| C11 | H27 | 1.088387 |
| C11 | H28 | 1.090595 |
| C12 | H29 | 1.091892 |
| C12 | H30 | 1.091949 |
| C12 | H31 | 1.089964 |
| C13 | H34 | 1.092012 |
| C13 | H32 | 1.091950 |
| C13 | H33 | 1.091183 |
| C14 | H36 | 1.086904 |
| C14 | C15 | 1.464437 |
| C15 | C17 | 1.397109 |
| C15 | C18 | 1.399018 |
| C16 | H37 | 1.078576 |
| C17 | C20 | 1.385985 |
| C17 | H38 | 1.079975 |
| C18 | H39 | 1.083309 |
| C18 | C21 | 1.383688 |
| C19 | H40 | 1.078820 |
| C20 | C22 | 1.385385 |
| C20 | H41 | 1.081736 |
| C21 | C22 | 1.386170 |
| C21 | H42 | 1.081614 |
Solvation input
| CPCM Dielectric | -0.02618690Eh |
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 | -1359.62811844 | Eh |
| Nuclear Repulsion | 1957.02117523 | Eh |
| Electronic Energy | -3316.64929367 | Eh |
| One Electron Energy | -5744.96642151 | Eh |
| Two Electron Energy | 2428.31712784 | Eh |
| Potential Energy | -2714.59833702 | Eh |
| Kinetic Energy | 1354.97021858 | Eh |
| Virial Ratio | 2.00343764 | |
| Dispersion correction | -0.024166494 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.83065 | 34.38488 | -1.44577 |
| y | 14.91618 | -14.06610 | 0.85008 |
| z | -2.42239 | 0.96699 | -1.45540 |
| μ [Debye] | 5.64431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62811844 | Eh |
| Final Single Point Energy | -1359.65228493 | |
| CPCM Dielectric | -0.0261869 | Eh |
| Nuclear Repulsion | 1957.02117523 | Eh |
| Dispersion correction | -0.024166494 | Eh |
Report data
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