GENERAL INFO
| Title: | imibenconazole_cis_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208786 |
| 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 | 1.724292 |
| Cl2 | C21 | 1.734221 |
| Cl3 | C24 | 1.730959 |
| S4 | C10 | 1.812634 |
| S4 | C11 | 1.751740 |
| N5 | C9 | 1.439844 |
| N5 | C18 | 1.335627 |
| N5 | N7 | 1.333968 |
| N6 | C15 | 1.388016 |
| N6 | C11 | 1.259402 |
| N7 | C25 | 1.307665 |
| N8 | C25 | 1.347953 |
| N8 | C18 | 1.310037 |
| C9 | C11 | 1.514438 |
| C9 | H26 | 1.090323 |
| C9 | H27 | 1.089156 |
| C10 | C12 | 1.500931 |
| C10 | H29 | 1.092585 |
| C10 | H28 | 1.089685 |
| C12 | C13 | 1.390218 |
| C12 | C14 | 1.389591 |
| C13 | C16 | 1.385928 |
| C13 | H30 | 1.083330 |
| C14 | C17 | 1.385415 |
| C14 | H31 | 1.082674 |
| C15 | C19 | 1.396221 |
| C15 | C20 | 1.393531 |
| C16 | C21 | 1.385785 |
| C16 | H32 | 1.081754 |
| C17 | C21 | 1.384364 |
| C17 | H33 | 1.081656 |
| C18 | H34 | 1.078917 |
| C19 | C22 | 1.384650 |
| C20 | C23 | 1.384409 |
| C20 | H35 | 1.082175 |
| C22 | C24 | 1.385382 |
| C22 | H36 | 1.081365 |
| C23 | C24 | 1.384986 |
| C23 | H37 | 1.081285 |
| C25 | H38 | 1.078936 |
Solvation input
| CPCM Dielectric | -0.02631657Eh |
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 | -2653.54291993 | Eh |
| Nuclear Repulsion | 2722.66203015 | Eh |
| Electronic Energy | -5376.20495007 | Eh |
| One Electron Energy | -9061.29059737 | Eh |
| Two Electron Energy | 3685.08564730 | Eh |
| Potential Energy | -5300.77359574 | Eh |
| Kinetic Energy | 2647.23067581 | Eh |
| Virial Ratio | 2.00238447 | |
| Dispersion correction | -0.023235720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.37474 | 4.40707 | 0.03233 |
| y | -22.43968 | 21.54121 | -0.89847 |
| z | -2.48234 | 2.94665 | 0.46431 |
| μ [Debye] | 2.57195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54291993 | Eh |
| Final Single Point Energy | -2653.56615565 | |
| CPCM Dielectric | -0.02631657 | Eh |
| Nuclear Repulsion | 2722.66203015 | Eh |
| Dispersion correction | -0.023235720 | Eh |
Report data
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