GENERAL INFO
| Title: | imibenconazole_trans_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436773 |
| 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 | 1.729246 |
| Cl2 | C21 | 1.733601 |
| Cl3 | C24 | 1.730136 |
| S4 | C11 | 1.749269 |
| S4 | C10 | 1.817509 |
| N5 | C18 | 1.337700 |
| N5 | N7 | 1.335432 |
| N5 | C9 | 1.437357 |
| N6 | C15 | 1.388676 |
| N6 | C11 | 1.261258 |
| N7 | C25 | 1.306468 |
| N8 | C18 | 1.308129 |
| N8 | C25 | 1.349081 |
| C9 | H27 | 1.090745 |
| C9 | H26 | 1.089312 |
| C9 | C11 | 1.513996 |
| C10 | H29 | 1.089376 |
| C10 | C12 | 1.500275 |
| C10 | H28 | 1.092299 |
| C12 | C13 | 1.391109 |
| C12 | C14 | 1.389958 |
| C13 | H30 | 1.083249 |
| C13 | C16 | 1.385779 |
| C14 | C17 | 1.386670 |
| C14 | H31 | 1.082036 |
| C15 | C19 | 1.395174 |
| C15 | C20 | 1.393877 |
| C16 | H32 | 1.081513 |
| C16 | C21 | 1.386456 |
| C17 | H33 | 1.081604 |
| C17 | C21 | 1.384801 |
| C18 | H34 | 1.079386 |
| C19 | C22 | 1.384929 |
| C20 | H35 | 1.082370 |
| C20 | C23 | 1.383060 |
| C22 | H36 | 1.081260 |
| C22 | C24 | 1.384098 |
| C23 | C24 | 1.386088 |
| C23 | H37 | 1.081147 |
| C25 | H38 | 1.078831 |
Solvation input
| CPCM Dielectric | -0.02564852Eh |
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 | -2653.54242651 | Eh |
| Nuclear Repulsion | 2696.09497014 | Eh |
| Electronic Energy | -5349.63739665 | Eh |
| One Electron Energy | -9007.20015874 | Eh |
| Two Electron Energy | 3657.56276208 | Eh |
| Potential Energy | -5300.77056490 | Eh |
| Kinetic Energy | 2647.22813839 | Eh |
| Virial Ratio | 2.00238525 | |
| Dispersion correction | -0.022400886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.65015 | 5.35239 | -0.29776 |
| y | 16.03523 | -16.49060 | -0.45538 |
| z | 2.26158 | -2.01714 | 0.24444 |
| μ [Debye] | 1.51611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54242651 | Eh |
| Final Single Point Energy | -2653.56482739 | |
| CPCM Dielectric | -0.02564852 | Eh |
| Nuclear Repulsion | 2696.09497014 | Eh |
| Dispersion correction | -0.022400886 | Eh |
Report data
This HTML file
