GENERAL INFO
| Title: | imibenconazole_trans_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208611 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.726175 |
| Cl2 | C21 | 1.732359 |
| Cl3 | C24 | 1.729550 |
| S4 | C10 | 1.821629 |
| S4 | C11 | 1.752275 |
| N5 | C9 | 1.438289 |
| N5 | C18 | 1.335091 |
| N5 | N7 | 1.333433 |
| N6 | C15 | 1.389427 |
| N6 | C11 | 1.262685 |
| N7 | C25 | 1.307653 |
| N8 | C25 | 1.347146 |
| N8 | C18 | 1.309871 |
| C9 | C11 | 1.516475 |
| C9 | H26 | 1.090852 |
| C9 | H27 | 1.088499 |
| C10 | C12 | 1.496614 |
| C10 | H28 | 1.090217 |
| C10 | H29 | 1.089642 |
| C12 | C14 | 1.391793 |
| C12 | C13 | 1.390476 |
| C13 | C16 | 1.387221 |
| C13 | H30 | 1.083250 |
| C14 | C17 | 1.384881 |
| C14 | H31 | 1.082204 |
| C15 | C20 | 1.395853 |
| C15 | C19 | 1.395720 |
| C16 | C21 | 1.384988 |
| C16 | H32 | 1.081613 |
| C17 | C21 | 1.387103 |
| C17 | H33 | 1.081776 |
| C18 | H34 | 1.078677 |
| C19 | C22 | 1.384423 |
| C20 | C23 | 1.383542 |
| C20 | H35 | 1.082852 |
| C22 | C24 | 1.384763 |
| C22 | H36 | 1.081251 |
| C23 | C24 | 1.384982 |
| C23 | H37 | 1.081233 |
| C25 | H38 | 1.078896 |
Solvation input
| CPCM Dielectric | -0.02606037Eh |
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 | -2653.54390996 | Eh |
| Nuclear Repulsion | 2620.45002222 | Eh |
| Electronic Energy | -5273.99393218 | Eh |
| One Electron Energy | -8856.36144675 | Eh |
| Two Electron Energy | 3582.36751457 | Eh |
| Potential Energy | -5300.76133846 | Eh |
| Kinetic Energy | 2647.21742850 | Eh |
| Virial Ratio | 2.00238986 | |
| Dispersion correction | -0.020891767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.23077 | -2.05239 | 0.17838 |
| y | 20.52188 | -20.06484 | 0.45704 |
| z | -0.78655 | 1.18551 | 0.39896 |
| μ [Debye] | 1.60733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54390996 | Eh |
| Final Single Point Energy | -2653.56480173 | |
| CPCM Dielectric | -0.02606037 | Eh |
| Nuclear Repulsion | 2620.45002222 | Eh |
| Dispersion correction | -0.020891767 | Eh |
Report data
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