GENERAL INFO
| Title: | imibenconazole_trans_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208509 |
| 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 | 1.721976 |
| Cl2 | C21 | 1.732760 |
| Cl3 | C24 | 1.729840 |
| S4 | C10 | 1.813340 |
| S4 | C11 | 1.763826 |
| N5 | C9 | 1.433479 |
| N5 | N7 | 1.336840 |
| N5 | C18 | 1.332425 |
| N6 | C15 | 1.379912 |
| N6 | C11 | 1.259038 |
| N7 | C25 | 1.305666 |
| N8 | C25 | 1.346714 |
| N8 | C18 | 1.309542 |
| C9 | C11 | 1.517024 |
| C9 | H27 | 1.091297 |
| C9 | H26 | 1.089241 |
| C10 | C12 | 1.500549 |
| C10 | H29 | 1.093652 |
| C10 | H28 | 1.088387 |
| C12 | C14 | 1.390816 |
| C12 | C13 | 1.390343 |
| C13 | C16 | 1.385790 |
| C13 | H30 | 1.082660 |
| C14 | C17 | 1.385250 |
| C14 | H31 | 1.083042 |
| C15 | C19 | 1.397568 |
| C15 | C20 | 1.393676 |
| C16 | C21 | 1.384921 |
| C16 | H32 | 1.081161 |
| C17 | C21 | 1.384655 |
| C17 | H33 | 1.081220 |
| C18 | H34 | 1.077667 |
| C19 | C22 | 1.381906 |
| C20 | C23 | 1.384765 |
| C20 | H35 | 1.082592 |
| C22 | C24 | 1.385616 |
| C22 | H36 | 1.080883 |
| C23 | C24 | 1.384962 |
| C23 | H37 | 1.080915 |
| C25 | H38 | 1.078343 |
Solvation input
| CPCM Dielectric | -0.03291666Eh |
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 | -2653.52735605 | Eh |
| Nuclear Repulsion | 2817.83113680 | Eh |
| Electronic Energy | -5471.35849284 | Eh |
| One Electron Energy | -9250.78952372 | Eh |
| Two Electron Energy | 3779.43103088 | Eh |
| Potential Energy | -5300.78058480 | Eh |
| Kinetic Energy | 2647.25322875 | Eh |
| Virial Ratio | 2.00237005 | |
| Dispersion correction | -0.026779210 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.95722 | -3.78805 | -1.83083 |
| y | 19.38338 | -18.36079 | 1.02260 |
| z | -6.33665 | 4.38354 | -1.95312 |
| μ [Debye] | 7.28407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52735605 | Eh |
| Final Single Point Energy | -2653.55413526 | |
| CPCM Dielectric | -0.03291666 | Eh |
| Nuclear Repulsion | 2817.8311368 | Eh |
| Dispersion correction | -0.026779210 | Eh |
Report data
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