GENERAL INFO
| Title: | imibenconazole_trans_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436756 |
| 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 | 1.726929 |
| Cl2 | C21 | 1.734230 |
| Cl3 | C24 | 1.730023 |
| S4 | C11 | 1.749626 |
| S4 | C10 | 1.816060 |
| N5 | N7 | 1.336551 |
| N5 | C9 | 1.435928 |
| N5 | C18 | 1.334540 |
| N6 | C15 | 1.389068 |
| N6 | C11 | 1.263732 |
| N7 | C25 | 1.305823 |
| N8 | C25 | 1.346777 |
| N8 | C18 | 1.307681 |
| C9 | H27 | 1.089549 |
| C9 | H26 | 1.091284 |
| C9 | C11 | 1.512220 |
| C10 | C12 | 1.500010 |
| C10 | H28 | 1.088632 |
| C10 | H29 | 1.091855 |
| C12 | C13 | 1.391151 |
| C12 | C14 | 1.389539 |
| C13 | H30 | 1.083103 |
| C13 | C16 | 1.385245 |
| C14 | H31 | 1.081955 |
| C14 | C17 | 1.386589 |
| C15 | C20 | 1.393957 |
| C15 | C19 | 1.397495 |
| C16 | H32 | 1.081344 |
| C16 | C21 | 1.386034 |
| C17 | H33 | 1.081351 |
| C17 | C21 | 1.383809 |
| C18 | H34 | 1.078659 |
| C19 | C22 | 1.385897 |
| C20 | C23 | 1.383122 |
| C20 | H35 | 1.081647 |
| C22 | H36 | 1.081171 |
| C22 | C24 | 1.383869 |
| C23 | H37 | 1.081010 |
| C23 | C24 | 1.385828 |
| C25 | H38 | 1.078422 |
Solvation input
| CPCM Dielectric | -0.03021747Eh |
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 | -2653.53117125 | Eh |
| Nuclear Repulsion | 2757.36376617 | Eh |
| Electronic Energy | -5410.89493742 | Eh |
| One Electron Energy | -9130.17341054 | Eh |
| Two Electron Energy | 3719.27847312 | Eh |
| Potential Energy | -5300.79273829 | Eh |
| Kinetic Energy | 2647.26156704 | Eh |
| Virial Ratio | 2.00236834 | |
| Dispersion correction | -0.023683635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.07216 | -2.04896 | 0.02320 |
| y | 20.52176 | -20.45938 | 0.06238 |
| z | -3.76661 | 3.20242 | -0.56419 |
| μ [Debye] | 1.44400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53117125 | Eh |
| Final Single Point Energy | -2653.55485489 | |
| CPCM Dielectric | -0.03021747 | Eh |
| Nuclear Repulsion | 2757.36376617 | Eh |
| Dispersion correction | -0.023683635 | Eh |
Report data
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