GENERAL INFO
| Title: | imibenconazole_trans_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208492 |
| 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 | 1.728324 |
| Cl2 | C21 | 1.733361 |
| Cl3 | C24 | 1.729286 |
| S4 | C10 | 1.816217 |
| S4 | C11 | 1.753270 |
| N5 | C9 | 1.439270 |
| N5 | N7 | 1.335234 |
| N5 | C18 | 1.333974 |
| N6 | C15 | 1.390236 |
| N6 | C11 | 1.264002 |
| N7 | C25 | 1.306732 |
| N8 | C25 | 1.346459 |
| N8 | C18 | 1.308733 |
| C9 | C11 | 1.513674 |
| C9 | H27 | 1.089970 |
| C9 | H26 | 1.089556 |
| C10 | C12 | 1.500688 |
| C10 | H28 | 1.092103 |
| C10 | H29 | 1.088351 |
| C12 | C14 | 1.392249 |
| C12 | C13 | 1.389755 |
| C13 | C16 | 1.387423 |
| C13 | H30 | 1.082248 |
| C14 | C17 | 1.385738 |
| C14 | H31 | 1.083223 |
| C15 | C19 | 1.395370 |
| C15 | C20 | 1.394242 |
| C16 | C21 | 1.384705 |
| C16 | H32 | 1.081406 |
| C17 | C21 | 1.386629 |
| C17 | H33 | 1.081426 |
| C18 | H34 | 1.079226 |
| C19 | C22 | 1.385829 |
| C20 | C23 | 1.382540 |
| C20 | H35 | 1.082321 |
| C22 | C24 | 1.383620 |
| C22 | H36 | 1.080979 |
| C23 | C24 | 1.386455 |
| C23 | H37 | 1.080942 |
| C25 | H38 | 1.078495 |
Solvation input
| CPCM Dielectric | -0.02762200Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.52889060 | Eh |
| Nuclear Repulsion | 2746.00400345 | Eh |
| Electronic Energy | -5399.53289405 | Eh |
| One Electron Energy | -9106.77381801 | Eh |
| Two Electron Energy | 3707.24092396 | Eh |
| Potential Energy | -5300.77677180 | Eh |
| Kinetic Energy | 2647.24788120 | Eh |
| Virial Ratio | 2.00237266 | |
| Dispersion correction | -0.024238417 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.03871 | 7.60557 | -0.43313 |
| y | 15.33730 | -15.88000 | -0.54270 |
| z | -1.08991 | 1.77734 | 0.68743 |
| μ [Debye] | 2.48354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5288906 | Eh |
| Final Single Point Energy | -2653.55312902 | |
| CPCM Dielectric | -0.027622 | Eh |
| Nuclear Repulsion | 2746.00400345 | Eh |
| Dispersion correction | -0.024238417 | Eh |
Report data
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