GENERAL INFO
| Title: | imibenconazole_cis_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436953 |
| 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 | 1.725137 |
| Cl2 | C21 | 1.733506 |
| Cl3 | C24 | 1.729669 |
| S4 | C10 | 1.814262 |
| S4 | C11 | 1.760062 |
| N5 | C18 | 1.334323 |
| N5 | N7 | 1.334406 |
| N5 | C9 | 1.432604 |
| N6 | C15 | 1.383533 |
| N6 | C11 | 1.255674 |
| N7 | C25 | 1.306359 |
| N8 | C18 | 1.309851 |
| N8 | C25 | 1.348541 |
| C9 | H27 | 1.089793 |
| C9 | H26 | 1.090989 |
| C9 | C11 | 1.518657 |
| C10 | C12 | 1.503550 |
| C10 | H28 | 1.089043 |
| C10 | H29 | 1.093642 |
| C12 | C14 | 1.388786 |
| C12 | C13 | 1.391910 |
| C13 | H30 | 1.083065 |
| C13 | C16 | 1.384871 |
| C14 | C17 | 1.386229 |
| C14 | H31 | 1.082121 |
| C15 | C19 | 1.396543 |
| C15 | C20 | 1.393401 |
| C16 | H32 | 1.081142 |
| C16 | C21 | 1.384774 |
| C17 | H33 | 1.081594 |
| C17 | C21 | 1.384755 |
| C18 | H34 | 1.078486 |
| C19 | C22 | 1.384670 |
| C20 | H35 | 1.082296 |
| C20 | C23 | 1.382587 |
| C22 | C24 | 1.382543 |
| C22 | H36 | 1.080899 |
| C23 | C24 | 1.385705 |
| C23 | H37 | 1.081304 |
| C25 | H38 | 1.079008 |
Solvation input
| CPCM Dielectric | -0.03045272Eh |
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 | -2653.53631217 | Eh |
| Nuclear Repulsion | 2855.45782997 | Eh |
| Electronic Energy | -5508.99414214 | Eh |
| One Electron Energy | -9326.85134428 | Eh |
| Two Electron Energy | 3817.85720215 | Eh |
| Potential Energy | -5300.77463543 | Eh |
| Kinetic Energy | 2647.23832326 | Eh |
| Virial Ratio | 2.00237908 | |
| Dispersion correction | -0.028197048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.01081 | 5.98306 | 0.97225 |
| y | -19.66087 | 18.02142 | -1.63945 |
| z | -9.04562 | 6.29229 | -2.75333 |
| μ [Debye] | 8.51176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53631217 | Eh |
| Final Single Point Energy | -2653.56450922 | |
| CPCM Dielectric | -0.03045272 | Eh |
| Nuclear Repulsion | 2855.45782997 | Eh |
| Dispersion correction | -0.028197048 | Eh |
Report data
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