GENERAL INFO
| Title: | imibenconazole_cis_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208780 |
| 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 | 1.721014 |
| Cl2 | C21 | 1.732700 |
| Cl3 | C24 | 1.730213 |
| S4 | C10 | 1.814257 |
| S4 | C11 | 1.767393 |
| N5 | C9 | 1.432178 |
| N5 | N7 | 1.334996 |
| N5 | C18 | 1.334475 |
| N6 | C15 | 1.379342 |
| N6 | C11 | 1.256079 |
| N7 | C25 | 1.307110 |
| N8 | C25 | 1.348777 |
| N8 | C18 | 1.309753 |
| C9 | C11 | 1.516944 |
| C9 | H27 | 1.091294 |
| C9 | H26 | 1.090247 |
| C10 | C12 | 1.501203 |
| C10 | H29 | 1.094029 |
| C10 | H28 | 1.088635 |
| C12 | C13 | 1.390839 |
| C12 | C14 | 1.390369 |
| C13 | C16 | 1.385317 |
| C13 | H30 | 1.083265 |
| C14 | C17 | 1.385853 |
| C14 | H31 | 1.082859 |
| C15 | C19 | 1.397347 |
| C15 | C20 | 1.394047 |
| C16 | C21 | 1.384576 |
| C16 | H32 | 1.081532 |
| C17 | C21 | 1.384987 |
| C17 | H33 | 1.081557 |
| C18 | H34 | 1.078901 |
| C19 | C22 | 1.382658 |
| C20 | C23 | 1.384671 |
| C20 | H35 | 1.082871 |
| C22 | C24 | 1.385685 |
| C22 | H36 | 1.081362 |
| C23 | C24 | 1.385331 |
| C23 | H37 | 1.081269 |
| C25 | H38 | 1.079436 |
Solvation input
| CPCM Dielectric | -0.02917085Eh |
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 | -2653.53868695 | Eh |
| Nuclear Repulsion | 2813.01860919 | Eh |
| Electronic Energy | -5466.55729614 | Eh |
| One Electron Energy | -9241.32966368 | Eh |
| Two Electron Energy | 3774.77236754 | Eh |
| Potential Energy | -5300.76264666 | Eh |
| Kinetic Energy | 2647.22395971 | Eh |
| Virial Ratio | 2.00238541 | |
| Dispersion correction | -0.026502379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.71881 | 3.45292 | 1.73410 |
| y | -19.26319 | 18.23206 | -1.03113 |
| z | -5.99413 | 4.18664 | -1.80748 |
| μ [Debye] | 6.88510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53868695 | Eh |
| Final Single Point Energy | -2653.56518933 | |
| CPCM Dielectric | -0.02917085 | Eh |
| Nuclear Repulsion | 2813.01860919 | Eh |
| Dispersion correction | -0.026502379 | Eh |
Report data
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