GENERAL INFO
| Title: | imibenconazole_trans_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436732 |
| 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 | 1.728351 |
| Cl2 | C21 | 1.733110 |
| Cl3 | C24 | 1.729259 |
| S4 | C11 | 1.752632 |
| S4 | C10 | 1.817230 |
| N5 | N7 | 1.334748 |
| N5 | C9 | 1.440590 |
| N5 | C18 | 1.334020 |
| N6 | C11 | 1.263965 |
| N6 | C15 | 1.390228 |
| N7 | C25 | 1.306893 |
| N8 | C25 | 1.346452 |
| N8 | C18 | 1.308951 |
| C9 | H27 | 1.089549 |
| C9 | H26 | 1.089287 |
| C9 | C11 | 1.513869 |
| C10 | H29 | 1.088101 |
| C10 | C12 | 1.500281 |
| C10 | H28 | 1.091854 |
| C12 | C13 | 1.392125 |
| C12 | C14 | 1.389752 |
| C13 | H30 | 1.082920 |
| C13 | C16 | 1.385501 |
| C14 | H31 | 1.082189 |
| C14 | C17 | 1.387524 |
| C15 | C19 | 1.395326 |
| C15 | C20 | 1.394216 |
| C16 | H32 | 1.081434 |
| C16 | C21 | 1.386732 |
| C17 | C21 | 1.384683 |
| C17 | H33 | 1.081471 |
| C18 | H34 | 1.079327 |
| C19 | C22 | 1.385772 |
| C20 | H35 | 1.082328 |
| C20 | C23 | 1.382388 |
| C22 | H36 | 1.080927 |
| C22 | C24 | 1.383684 |
| C23 | C24 | 1.386390 |
| C23 | H37 | 1.080913 |
| C25 | H38 | 1.078516 |
Solvation input
| CPCM Dielectric | -0.02738541Eh |
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 | -2653.52867930 | Eh |
| Nuclear Repulsion | 2753.84617774 | Eh |
| Electronic Energy | -5407.37485703 | Eh |
| One Electron Energy | -9122.44934503 | Eh |
| Two Electron Energy | 3715.07448800 | Eh |
| Potential Energy | -5300.77607474 | Eh |
| Kinetic Energy | 2647.24739544 | Eh |
| Virial Ratio | 2.00237276 | |
| Dispersion correction | -0.024612657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.94494 | 8.52646 | -0.41848 |
| y | 14.77779 | -15.36940 | -0.59161 |
| z | 0.51675 | 0.26339 | 0.78014 |
| μ [Debye] | 2.70645 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5286793 | Eh |
| Final Single Point Energy | -2653.55329195 | |
| CPCM Dielectric | -0.02738541 | Eh |
| Nuclear Repulsion | 2753.84617774 | Eh |
| Dispersion correction | -0.024612657 | Eh |
Report data
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