GENERAL INFO
| Title: | imibenconazole_cis_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436983 |
| 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 | 1.724824 |
| Cl2 | C21 | 1.733885 |
| Cl3 | C24 | 1.729565 |
| S4 | C10 | 1.815941 |
| S4 | C11 | 1.753065 |
| N5 | N7 | 1.334247 |
| N5 | C9 | 1.437856 |
| N5 | C18 | 1.336933 |
| N6 | C11 | 1.262085 |
| N6 | C15 | 1.382890 |
| N7 | C25 | 1.307006 |
| N8 | C25 | 1.348704 |
| N8 | C18 | 1.309053 |
| C9 | H26 | 1.089930 |
| C9 | H27 | 1.090750 |
| C9 | C11 | 1.514027 |
| C10 | C12 | 1.499158 |
| C10 | H28 | 1.092107 |
| C10 | H29 | 1.089454 |
| C12 | C13 | 1.392330 |
| C12 | C14 | 1.390244 |
| C13 | C16 | 1.385980 |
| C13 | H30 | 1.083635 |
| C14 | H31 | 1.082508 |
| C14 | C17 | 1.387440 |
| C15 | C19 | 1.398040 |
| C15 | C20 | 1.395008 |
| C16 | C21 | 1.387120 |
| C16 | H32 | 1.082081 |
| C17 | H33 | 1.081810 |
| C17 | C21 | 1.385195 |
| C18 | H34 | 1.079525 |
| C19 | C22 | 1.383594 |
| C20 | C23 | 1.384200 |
| C20 | H35 | 1.082492 |
| C22 | C24 | 1.386122 |
| C22 | H36 | 1.081480 |
| C23 | C24 | 1.384794 |
| C23 | H37 | 1.081293 |
| C25 | H38 | 1.079301 |
Solvation input
| CPCM Dielectric | -0.02983977Eh |
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 | -2653.54442706 | Eh |
| Nuclear Repulsion | 2673.88958868 | Eh |
| Electronic Energy | -5327.43401574 | Eh |
| One Electron Energy | -8963.20499826 | Eh |
| Two Electron Energy | 3635.77098252 | Eh |
| Potential Energy | -5300.75376786 | Eh |
| Kinetic Energy | 2647.20934080 | Eh |
| Virial Ratio | 2.00239312 | |
| Dispersion correction | -0.021360367 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.11741 | -0.84732 | 0.27008 |
| y | -19.34191 | 19.17190 | -0.17001 |
| z | -2.70741 | 1.60982 | -1.09759 |
| μ [Debye] | 2.90538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54442706 | Eh |
| Final Single Point Energy | -2653.56578743 | |
| CPCM Dielectric | -0.02983977 | Eh |
| Nuclear Repulsion | 2673.88958868 | Eh |
| Dispersion correction | -0.021360367 | Eh |
Report data
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