GENERAL INFO
| Title: | triticonazole_Z_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432662 |
| 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 | 1.731935 |
| O2 | C7 | 1.402254 |
| O2 | H35 | 0.963787 |
| N3 | N4 | 1.334179 |
| N3 | C11 | 1.441430 |
| N3 | C16 | 1.335047 |
| N4 | C19 | 1.308107 |
| N5 | C19 | 1.347177 |
| N5 | C16 | 1.312249 |
| C6 | C12 | 1.530206 |
| C6 | C13 | 1.524252 |
| C6 | C8 | 1.535267 |
| C6 | C7 | 1.554440 |
| C7 | C11 | 1.550130 |
| C7 | C9 | 1.513686 |
| C8 | H24 | 1.092621 |
| C8 | H23 | 1.091048 |
| C8 | C10 | 1.536033 |
| C9 | C14 | 1.335626 |
| C9 | C10 | 1.504224 |
| C10 | H25 | 1.092736 |
| C10 | H26 | 1.093373 |
| C11 | H27 | 1.087898 |
| C11 | H28 | 1.091849 |
| C12 | H29 | 1.092028 |
| C12 | H30 | 1.091785 |
| C12 | H31 | 1.090748 |
| C13 | H33 | 1.093376 |
| C13 | H34 | 1.091824 |
| C13 | H32 | 1.091149 |
| C14 | C15 | 1.460405 |
| C14 | H36 | 1.085329 |
| C15 | C17 | 1.399382 |
| C15 | C18 | 1.400605 |
| C16 | H37 | 1.078101 |
| C17 | C20 | 1.385416 |
| C17 | H38 | 1.078757 |
| C18 | C21 | 1.383198 |
| C18 | H39 | 1.083313 |
| C19 | H40 | 1.079118 |
| C20 | H41 | 1.081768 |
| C20 | C22 | 1.385548 |
| C21 | H42 | 1.081686 |
| C21 | C22 | 1.385777 |
Solvation input
| CPCM Dielectric | -0.03158501Eh |
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 | -1359.62556844 | Eh |
| Nuclear Repulsion | 1957.16703478 | Eh |
| Electronic Energy | -3316.79260322 | Eh |
| One Electron Energy | -5745.84219189 | Eh |
| Two Electron Energy | 2429.04958867 | Eh |
| Potential Energy | -2714.60988233 | Eh |
| Kinetic Energy | 1354.98431389 | Eh |
| Virial Ratio | 2.00342532 | |
| Dispersion correction | -0.024092684 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.79764 | 34.84203 | -2.95561 |
| y | 15.71104 | -14.22068 | 1.49035 |
| z | -1.06018 | 0.83388 | -0.22630 |
| μ [Debye] | 8.43325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62556844 | Eh |
| Final Single Point Energy | -1359.64966113 | |
| CPCM Dielectric | -0.03158501 | Eh |
| Nuclear Repulsion | 1957.16703478 | Eh |
| Dispersion correction | -0.024092684 | Eh |
Report data
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