GENERAL INFO
| Title: | imibenconazole_trans_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208525 |
| 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 | 1.726546 |
| Cl2 | C21 | 1.734032 |
| Cl3 | C24 | 1.729660 |
| S4 | C10 | 1.818193 |
| S4 | C11 | 1.751435 |
| N5 | C9 | 1.437301 |
| N5 | N7 | 1.336208 |
| N5 | C18 | 1.334235 |
| N6 | C15 | 1.387514 |
| N6 | C11 | 1.263111 |
| N7 | C25 | 1.306151 |
| N8 | C25 | 1.346503 |
| N8 | C18 | 1.308563 |
| C9 | C11 | 1.511295 |
| C9 | H26 | 1.090446 |
| C9 | H27 | 1.089334 |
| C10 | C12 | 1.499530 |
| C10 | H29 | 1.091625 |
| C10 | H28 | 1.088528 |
| C12 | C14 | 1.391108 |
| C12 | C13 | 1.389744 |
| C13 | C16 | 1.386301 |
| C13 | H30 | 1.081788 |
| C14 | C17 | 1.385390 |
| C14 | H31 | 1.083074 |
| C15 | C19 | 1.397626 |
| C15 | C20 | 1.394141 |
| C16 | C21 | 1.383811 |
| C16 | H32 | 1.081274 |
| C17 | C21 | 1.385911 |
| C17 | H33 | 1.081353 |
| C18 | H34 | 1.078611 |
| C19 | C22 | 1.386117 |
| C20 | C23 | 1.382507 |
| C20 | H35 | 1.081615 |
| C22 | C24 | 1.383443 |
| C22 | H36 | 1.081062 |
| C23 | C24 | 1.386133 |
| C23 | H37 | 1.080847 |
| C25 | H38 | 1.078414 |
Solvation input
| CPCM Dielectric | -0.03036074Eh |
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 | -2653.53107737 | Eh |
| Nuclear Repulsion | 2760.34779711 | Eh |
| Electronic Energy | -5413.87887448 | Eh |
| One Electron Energy | -9136.23805056 | Eh |
| Two Electron Energy | 3722.35917608 | Eh |
| Potential Energy | -5300.79583265 | Eh |
| Kinetic Energy | 2647.26475528 | Eh |
| Virial Ratio | 2.00236709 | |
| Dispersion correction | -0.023826270 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.40139 | -2.62567 | -0.22428 |
| y | 20.81505 | -20.65641 | 0.15865 |
| z | -3.64254 | 3.40717 | -0.23537 |
| μ [Debye] | 0.91952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53107737 | Eh |
| Final Single Point Energy | -2653.55490364 | |
| CPCM Dielectric | -0.03036074 | Eh |
| Nuclear Repulsion | 2760.34779711 | Eh |
| Dispersion correction | -0.023826270 | Eh |
Report data
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