GENERAL INFO
| Title: | imibenconazole_trans_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436822 |
| 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 | 1.723819 |
| Cl2 | C21 | 1.733951 |
| Cl3 | C24 | 1.729152 |
| S4 | C10 | 1.816385 |
| S4 | C11 | 1.752437 |
| N5 | C9 | 1.437688 |
| N5 | C18 | 1.337051 |
| N5 | N7 | 1.334996 |
| N6 | C15 | 1.382642 |
| N6 | C11 | 1.261064 |
| N7 | C25 | 1.306942 |
| N8 | C25 | 1.349309 |
| N8 | C18 | 1.309074 |
| C9 | H27 | 1.090426 |
| C9 | H26 | 1.089811 |
| C9 | C11 | 1.513593 |
| C10 | C12 | 1.499451 |
| C10 | H29 | 1.089099 |
| C10 | H28 | 1.091934 |
| C12 | C13 | 1.391924 |
| C12 | C14 | 1.390360 |
| C13 | C16 | 1.385801 |
| C13 | H30 | 1.083579 |
| C14 | H31 | 1.082331 |
| C14 | C17 | 1.386702 |
| C15 | C20 | 1.395185 |
| C15 | C19 | 1.397485 |
| C16 | H32 | 1.081813 |
| C16 | C21 | 1.386814 |
| C17 | H33 | 1.081832 |
| C17 | C21 | 1.385152 |
| C18 | H34 | 1.079083 |
| C19 | C22 | 1.383683 |
| C20 | C23 | 1.383814 |
| C20 | H35 | 1.082613 |
| C22 | H36 | 1.081348 |
| C22 | C24 | 1.385990 |
| C23 | C24 | 1.384943 |
| C23 | H37 | 1.081200 |
| C25 | H38 | 1.078988 |
Solvation input
| CPCM Dielectric | -0.02983774Eh |
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 | -2653.54406192 | Eh |
| Nuclear Repulsion | 2683.57411423 | Eh |
| Electronic Energy | -5337.11817616 | Eh |
| One Electron Energy | -8982.54121923 | Eh |
| Two Electron Energy | 3645.42304307 | Eh |
| Potential Energy | -5300.76502806 | Eh |
| Kinetic Energy | 2647.22096613 | Eh |
| Virial Ratio | 2.00238858 | |
| Dispersion correction | -0.021605149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.69986 | 1.32687 | -0.37299 |
| y | 19.66132 | -19.37590 | 0.28542 |
| z | -0.92170 | -0.14087 | -1.06257 |
| μ [Debye] | 2.95291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54406192 | Eh |
| Final Single Point Energy | -2653.56566707 | |
| CPCM Dielectric | -0.02983774 | Eh |
| Nuclear Repulsion | 2683.57411423 | Eh |
| Dispersion correction | -0.021605149 | Eh |
Report data
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