GENERAL INFO
| Title: | imibenconazole_trans_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436825 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.726403 |
| Cl2 | C21 | 1.733328 |
| Cl3 | C24 | 1.731617 |
| S4 | C10 | 1.818664 |
| S4 | C11 | 1.753913 |
| N5 | C18 | 1.337730 |
| N5 | C9 | 1.437015 |
| N5 | N7 | 1.335527 |
| N6 | C11 | 1.258006 |
| N6 | C15 | 1.385814 |
| N7 | C25 | 1.306982 |
| N8 | C18 | 1.308863 |
| N8 | C25 | 1.349752 |
| C9 | H27 | 1.091807 |
| C9 | C11 | 1.515919 |
| C9 | H26 | 1.090238 |
| C10 | C12 | 1.498639 |
| C10 | H29 | 1.088974 |
| C10 | H28 | 1.091553 |
| C12 | C13 | 1.392470 |
| C12 | C14 | 1.390326 |
| C13 | H30 | 1.083537 |
| C13 | C16 | 1.385080 |
| C14 | H31 | 1.081614 |
| C14 | C17 | 1.387404 |
| C15 | C19 | 1.394344 |
| C15 | C20 | 1.393732 |
| C16 | C21 | 1.387106 |
| C16 | H32 | 1.081616 |
| C17 | H33 | 1.081650 |
| C17 | C21 | 1.384372 |
| C18 | H34 | 1.078912 |
| C19 | C22 | 1.384103 |
| C20 | C23 | 1.382707 |
| C20 | H35 | 1.082229 |
| C22 | C24 | 1.384656 |
| C22 | H36 | 1.081221 |
| C23 | C24 | 1.385070 |
| C23 | H37 | 1.081347 |
| C25 | H38 | 1.078730 |
Solvation input
| CPCM Dielectric | -0.02670204Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.54045188 | Eh |
| Nuclear Repulsion | 2774.95510388 | Eh |
| Electronic Energy | -5428.49555577 | Eh |
| One Electron Energy | -9165.71360060 | Eh |
| Two Electron Energy | 3737.21804484 | Eh |
| Potential Energy | -5300.75519130 | Eh |
| Kinetic Energy | 2647.21473942 | Eh |
| Virial Ratio | 2.00238957 | |
| Dispersion correction | -0.025614975 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.72667 | 6.02946 | -1.69721 |
| y | 14.98788 | -13.16751 | 1.82036 |
| z | -0.83904 | 0.94023 | 0.10119 |
| μ [Debye] | 6.33132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54045188 | Eh |
| Final Single Point Energy | -2653.56606686 | |
| CPCM Dielectric | -0.02670204 | Eh |
| Nuclear Repulsion | 2774.95510388 | Eh |
| Dispersion correction | -0.025614975 | Eh |
Report data
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