GENERAL INFO
| Title: | imibenconazole_trans_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436857 |
| 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 | 1.731233 |
| Cl2 | C21 | 1.727780 |
| Cl3 | C24 | 1.725050 |
| S4 | C11 | 1.748075 |
| S4 | C10 | 1.816798 |
| N5 | C18 | 1.342680 |
| N5 | N7 | 1.335256 |
| N5 | C9 | 1.433045 |
| N6 | C11 | 1.257939 |
| N6 | C15 | 1.387766 |
| N7 | C25 | 1.309935 |
| N8 | C25 | 1.350718 |
| N8 | C18 | 1.305348 |
| C9 | H26 | 1.091505 |
| C9 | C11 | 1.518541 |
| C9 | H27 | 1.091254 |
| C10 | C12 | 1.500134 |
| C10 | H28 | 1.089382 |
| C10 | H29 | 1.091724 |
| C12 | C14 | 1.390908 |
| C12 | C13 | 1.389285 |
| C13 | H30 | 1.081753 |
| C13 | C16 | 1.386279 |
| C14 | H31 | 1.083406 |
| C14 | C17 | 1.383954 |
| C15 | C20 | 1.394538 |
| C15 | C19 | 1.394124 |
| C16 | H32 | 1.081207 |
| C16 | C21 | 1.384613 |
| C17 | C21 | 1.386492 |
| C17 | H33 | 1.081016 |
| C18 | H34 | 1.079423 |
| C19 | C22 | 1.385333 |
| C20 | C23 | 1.380970 |
| C20 | H35 | 1.081684 |
| C22 | C24 | 1.383098 |
| C22 | H36 | 1.080785 |
| C23 | C24 | 1.386505 |
| C23 | H37 | 1.080696 |
| C25 | H38 | 1.078525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51149891 | Eh |
| Nuclear Repulsion | 2769.79327015 | Eh |
| Electronic Energy | -5423.30476906 | Eh |
| One Electron Energy | -9155.26066189 | Eh |
| Two Electron Energy | 3731.95589283 | Eh |
| Potential Energy | -5300.74311246 | Eh |
| Kinetic Energy | 2647.23161355 | Eh |
| Virial Ratio | 2.00237225 | |
| Dispersion correction | -0.025220485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.44956 | 8.03006 | -0.41949 |
| y | 10.99613 | -9.77067 | 1.22546 |
| z | 3.18852 | -3.83784 | -0.64932 |
| μ [Debye] | 3.68285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51149891 | Eh |
| Final Single Point Energy | -2653.53671939 | |
| Nuclear Repulsion | 2769.79327015 | Eh |
| Dispersion correction | -0.025220485 | Eh |
Report data
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