GENERAL INFO
| Title: | imibenconazole_trans_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208489 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.728784 |
| Cl2 | C21 | 1.732360 |
| Cl3 | C24 | 1.731942 |
| S4 | C10 | 1.817812 |
| S4 | C11 | 1.746036 |
| N5 | C9 | 1.438430 |
| N5 | N7 | 1.336075 |
| N5 | C18 | 1.334241 |
| N6 | C15 | 1.390768 |
| N6 | C11 | 1.265800 |
| N7 | C25 | 1.306138 |
| N8 | C25 | 1.347617 |
| N8 | C18 | 1.308900 |
| C9 | C11 | 1.514717 |
| C9 | H26 | 1.090778 |
| C9 | H27 | 1.090070 |
| C10 | C12 | 1.497202 |
| C10 | H28 | 1.089369 |
| C10 | H29 | 1.088806 |
| C12 | C14 | 1.391209 |
| C12 | C13 | 1.390940 |
| C13 | C16 | 1.386519 |
| C13 | H30 | 1.082982 |
| C14 | C17 | 1.385954 |
| C14 | H31 | 1.082934 |
| C15 | C19 | 1.395399 |
| C15 | C20 | 1.393382 |
| C16 | C21 | 1.385840 |
| C16 | H32 | 1.081172 |
| C17 | C21 | 1.386217 |
| C17 | H33 | 1.081311 |
| C18 | H34 | 1.079019 |
| C19 | C22 | 1.384432 |
| C20 | C23 | 1.382528 |
| C20 | H35 | 1.081777 |
| C22 | C24 | 1.382936 |
| C22 | H36 | 1.080907 |
| C23 | C24 | 1.385531 |
| C23 | H37 | 1.081062 |
| C25 | H38 | 1.078426 |
Solvation input
| CPCM Dielectric | -0.03076081Eh |
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 | -2653.53084376 | Eh |
| Nuclear Repulsion | 2634.71573050 | Eh |
| Electronic Energy | -5288.24657426 | Eh |
| One Electron Energy | -8885.00689294 | Eh |
| Two Electron Energy | 3596.76031868 | Eh |
| Potential Energy | -5300.76797490 | Eh |
| Kinetic Energy | 2647.23713114 | Eh |
| Virial Ratio | 2.00237746 | |
| Dispersion correction | -0.022834909 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.99860 | 1.81946 | -1.17914 |
| y | 10.08187 | -9.33663 | 0.74524 |
| z | -4.64484 | 4.36268 | -0.28217 |
| μ [Debye] | 3.61737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53084376 | Eh |
| Final Single Point Energy | -2653.55367867 | |
| CPCM Dielectric | -0.03076081 | Eh |
| Nuclear Repulsion | 2634.7157305 | Eh |
| Dispersion correction | -0.022834909 | Eh |
Report data
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