GENERAL INFO
| Title: | imibenconazole_trans_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436859 |
| 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 | 1.721331 |
| Cl2 | C21 | 1.728166 |
| Cl3 | C24 | 1.726604 |
| S4 | C11 | 1.752499 |
| S4 | C10 | 1.812943 |
| N5 | C9 | 1.437963 |
| N5 | C18 | 1.341417 |
| N5 | N7 | 1.335048 |
| N6 | C11 | 1.257927 |
| N6 | C15 | 1.390261 |
| N7 | C25 | 1.310743 |
| N8 | C25 | 1.348720 |
| N8 | C18 | 1.306636 |
| C9 | H26 | 1.091297 |
| C9 | H27 | 1.089681 |
| C9 | C11 | 1.516547 |
| C10 | H28 | 1.089902 |
| C10 | H29 | 1.092666 |
| C10 | C12 | 1.501557 |
| C12 | C14 | 1.389497 |
| C12 | C13 | 1.388629 |
| C13 | H30 | 1.082533 |
| C13 | C16 | 1.384483 |
| C14 | H31 | 1.083180 |
| C14 | C17 | 1.384926 |
| C15 | C20 | 1.393152 |
| C15 | C19 | 1.395895 |
| C16 | C21 | 1.384286 |
| C16 | H32 | 1.081003 |
| C17 | H33 | 1.081215 |
| C17 | C21 | 1.386068 |
| C18 | H34 | 1.079515 |
| C19 | C22 | 1.384339 |
| C20 | C23 | 1.384402 |
| C20 | H35 | 1.082342 |
| C22 | H36 | 1.080728 |
| C22 | C24 | 1.385267 |
| C23 | H37 | 1.080873 |
| C23 | C24 | 1.384928 |
| C25 | H38 | 1.078530 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51195683 | Eh |
| Nuclear Repulsion | 2721.14017813 | Eh |
| Electronic Energy | -5374.65213496 | Eh |
| One Electron Energy | -9058.07661840 | Eh |
| Two Electron Energy | 3683.42448344 | Eh |
| Potential Energy | -5300.74771604 | Eh |
| Kinetic Energy | 2647.23575921 | Eh |
| Virial Ratio | 2.00237085 | |
| Dispersion correction | -0.023193143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.43699 | -4.50200 | -0.06501 |
| y | 22.37152 | -21.74699 | 0.62454 |
| z | -2.24215 | 2.49506 | 0.25291 |
| μ [Debye] | 1.72062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51195683 | Eh |
| Final Single Point Energy | -2653.53514997 | |
| Nuclear Repulsion | 2721.14017813 | Eh |
| Dispersion correction | -0.023193143 | Eh |
Report data
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