GENERAL INFO
| Title: | imibenconazole_trans_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208550 |
| 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 | 1.727939 |
| Cl2 | C21 | 1.731130 |
| Cl3 | C24 | 1.730124 |
| S4 | C10 | 1.822890 |
| S4 | C11 | 1.749201 |
| N5 | C9 | 1.437514 |
| N5 | C18 | 1.337874 |
| N5 | N7 | 1.334970 |
| N6 | C15 | 1.388506 |
| N6 | C11 | 1.260709 |
| N7 | C25 | 1.307050 |
| N8 | C25 | 1.350181 |
| N8 | C18 | 1.308258 |
| C9 | C11 | 1.517439 |
| C9 | H26 | 1.090931 |
| C9 | H27 | 1.090250 |
| C10 | C12 | 1.497152 |
| C10 | H28 | 1.089504 |
| C10 | H29 | 1.089240 |
| C12 | C13 | 1.392163 |
| C12 | C14 | 1.390620 |
| C13 | C16 | 1.385074 |
| C13 | H30 | 1.083277 |
| C14 | C17 | 1.386677 |
| C14 | H31 | 1.083061 |
| C15 | C19 | 1.395264 |
| C15 | C20 | 1.393729 |
| C16 | C21 | 1.386893 |
| C16 | H32 | 1.081617 |
| C17 | C21 | 1.385665 |
| C17 | H33 | 1.081513 |
| C18 | H34 | 1.079304 |
| C19 | C22 | 1.384375 |
| C20 | C23 | 1.381970 |
| C20 | H35 | 1.082080 |
| C22 | C24 | 1.383445 |
| C22 | H36 | 1.081290 |
| C23 | C24 | 1.385940 |
| C23 | H37 | 1.081374 |
| C25 | H38 | 1.078617 |
Solvation input
| CPCM Dielectric | -0.02724758Eh |
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 | -2653.54189450 | Eh |
| Nuclear Repulsion | 2625.66018151 | Eh |
| Electronic Energy | -5279.20207601 | Eh |
| One Electron Energy | -8866.88890197 | Eh |
| Two Electron Energy | 3587.68682596 | Eh |
| Potential Energy | -5300.75098492 | Eh |
| Kinetic Energy | 2647.20909042 | Eh |
| Virial Ratio | 2.00239226 | |
| Dispersion correction | -0.022567874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.43818 | 3.21816 | -1.22002 |
| y | 7.82026 | -7.37612 | 0.44414 |
| z | -3.89506 | 3.85837 | -0.03670 |
| μ [Debye] | 3.30147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5418945 | Eh |
| Final Single Point Energy | -2653.56446237 | |
| CPCM Dielectric | -0.02724758 | Eh |
| Nuclear Repulsion | 2625.66018151 | Eh |
| Dispersion correction | -0.022567874 | Eh |
Report data
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