GENERAL INFO
| Title: | imibenconazole_cis_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436902 |
| 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 | 1.726266 |
| Cl2 | C21 | 1.733399 |
| Cl3 | C24 | 1.729355 |
| S4 | C10 | 1.812571 |
| S4 | C11 | 1.752704 |
| N5 | N7 | 1.335629 |
| N5 | C18 | 1.332966 |
| N5 | C9 | 1.436355 |
| N6 | C11 | 1.261045 |
| N6 | C15 | 1.384130 |
| N7 | C25 | 1.306004 |
| N8 | C18 | 1.309427 |
| N8 | C25 | 1.346406 |
| C9 | C11 | 1.520223 |
| C9 | H27 | 1.088184 |
| C9 | H26 | 1.089315 |
| C10 | C12 | 1.503431 |
| C10 | H28 | 1.088833 |
| C10 | H29 | 1.093282 |
| C12 | C14 | 1.388652 |
| C12 | C13 | 1.392152 |
| C13 | H30 | 1.082762 |
| C13 | C16 | 1.384766 |
| C14 | C17 | 1.386208 |
| C14 | H31 | 1.081896 |
| C15 | C19 | 1.397261 |
| C15 | C20 | 1.392421 |
| C16 | C21 | 1.384789 |
| C16 | H32 | 1.080862 |
| C17 | C21 | 1.384483 |
| C17 | H33 | 1.081194 |
| C18 | H34 | 1.077368 |
| C19 | C22 | 1.383673 |
| C20 | H35 | 1.081785 |
| C20 | C23 | 1.383376 |
| C22 | C24 | 1.382913 |
| C22 | H36 | 1.080699 |
| C23 | C24 | 1.385164 |
| C23 | H37 | 1.080963 |
| C25 | H38 | 1.078519 |
Solvation input
| CPCM Dielectric | -0.03425355Eh |
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 | -2653.52542891 | Eh |
| Nuclear Repulsion | 2884.31730608 | Eh |
| Electronic Energy | -5537.84273500 | Eh |
| One Electron Energy | -9384.71903983 | Eh |
| Two Electron Energy | 3846.87630483 | Eh |
| Potential Energy | -5300.78831137 | Eh |
| Kinetic Energy | 2647.26288246 | Eh |
| Virial Ratio | 2.00236567 | |
| Dispersion correction | -0.029042598 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.90561 | 4.56730 | 0.66168 |
| y | -18.98973 | 17.38071 | -1.60902 |
| z | -9.03249 | 5.94285 | -3.08963 |
| μ [Debye] | 9.01267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52542891 | Eh |
| Final Single Point Energy | -2653.55447151 | |
| CPCM Dielectric | -0.03425355 | Eh |
| Nuclear Repulsion | 2884.31730608 | Eh |
| Dispersion correction | -0.029042598 | Eh |
Report data
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