GENERAL INFO
| Title: | imibenconazole_trans_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208608 |
| 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 | 1.726671 |
| Cl2 | C21 | 1.733439 |
| Cl3 | C24 | 1.730482 |
| S4 | C10 | 1.817722 |
| S4 | C11 | 1.751761 |
| N5 | C9 | 1.436387 |
| N5 | C18 | 1.337397 |
| N5 | N7 | 1.334612 |
| N6 | C15 | 1.389214 |
| N6 | C11 | 1.260193 |
| N7 | C25 | 1.306583 |
| N8 | C25 | 1.349190 |
| N8 | C18 | 1.308651 |
| C9 | C11 | 1.512225 |
| C9 | H27 | 1.091317 |
| C9 | H26 | 1.088822 |
| C10 | C12 | 1.499127 |
| C10 | H28 | 1.091767 |
| C10 | H29 | 1.089083 |
| C12 | C14 | 1.392258 |
| C12 | C13 | 1.390233 |
| C13 | C16 | 1.387436 |
| C13 | H30 | 1.081849 |
| C14 | C17 | 1.385321 |
| C14 | H31 | 1.083464 |
| C15 | C19 | 1.396121 |
| C15 | C20 | 1.393701 |
| C16 | C21 | 1.384618 |
| C16 | H32 | 1.081632 |
| C17 | C21 | 1.386895 |
| C17 | H33 | 1.081600 |
| C18 | H34 | 1.078892 |
| C19 | C22 | 1.385567 |
| C20 | C23 | 1.383342 |
| C20 | H35 | 1.082286 |
| C22 | C24 | 1.384208 |
| C22 | H36 | 1.081276 |
| C23 | C24 | 1.385962 |
| C23 | H37 | 1.081296 |
| C25 | H38 | 1.078984 |
Solvation input
| CPCM Dielectric | -0.02833375Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54382973 | Eh |
| Nuclear Repulsion | 2686.81645443 | Eh |
| Electronic Energy | -5340.36028416 | Eh |
| One Electron Energy | -8989.01641104 | Eh |
| Two Electron Energy | 3648.65612688 | Eh |
| Potential Energy | -5300.76781633 | Eh |
| Kinetic Energy | 2647.22398660 | Eh |
| Virial Ratio | 2.00238735 | |
| Dispersion correction | -0.022108250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.61855 | 5.78349 | -0.83506 |
| y | 15.79775 | -15.84138 | -0.04363 |
| z | 0.24509 | -1.04601 | -0.80093 |
| μ [Debye] | 2.94313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54382973 | Eh |
| Final Single Point Energy | -2653.56593798 | |
| CPCM Dielectric | -0.02833375 | Eh |
| Nuclear Repulsion | 2686.81645443 | Eh |
| Dispersion correction | -0.022108250 | Eh |
Report data
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