GENERAL INFO
| Title: | imibenconazole_cis_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208796 |
| 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 | 1.724013 |
| Cl2 | C21 | 1.733828 |
| Cl3 | C24 | 1.731619 |
| S4 | C10 | 1.819283 |
| S4 | C11 | 1.753372 |
| N5 | C9 | 1.434271 |
| N5 | C18 | 1.336375 |
| N5 | N7 | 1.333400 |
| N6 | C15 | 1.384246 |
| N6 | C11 | 1.258343 |
| N7 | C25 | 1.307246 |
| N8 | C25 | 1.348829 |
| N8 | C18 | 1.308365 |
| C9 | C11 | 1.514996 |
| C9 | H26 | 1.091374 |
| C9 | H27 | 1.090672 |
| C10 | C12 | 1.499210 |
| C10 | H29 | 1.091894 |
| C10 | H28 | 1.089029 |
| C12 | C14 | 1.392085 |
| C12 | C13 | 1.390119 |
| C13 | C16 | 1.387182 |
| C13 | H30 | 1.081907 |
| C14 | C17 | 1.385381 |
| C14 | H31 | 1.083448 |
| C15 | C19 | 1.395317 |
| C15 | C20 | 1.394729 |
| C16 | C21 | 1.384405 |
| C16 | H32 | 1.081574 |
| C17 | C21 | 1.386911 |
| C17 | H33 | 1.081623 |
| C18 | H34 | 1.078415 |
| C19 | C22 | 1.384187 |
| C20 | C23 | 1.383659 |
| C20 | H35 | 1.082735 |
| C22 | C24 | 1.384623 |
| C22 | H36 | 1.081263 |
| C23 | C24 | 1.384968 |
| C23 | H37 | 1.081348 |
| C25 | H38 | 1.078525 |
Solvation input
| CPCM Dielectric | -0.02926652Eh |
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 | -2653.54067364 | Eh |
| Nuclear Repulsion | 2795.45444234 | Eh |
| Electronic Energy | -5448.99511599 | Eh |
| One Electron Energy | -9206.77549673 | Eh |
| Two Electron Energy | 3757.78038075 | Eh |
| Potential Energy | -5300.77301050 | Eh |
| Kinetic Energy | 2647.23233686 | Eh |
| Virial Ratio | 2.00238299 | |
| Dispersion correction | -0.026040943 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.85235 | -6.96941 | 1.88294 |
| y | -13.40850 | 12.31623 | -1.09227 |
| z | 5.40345 | -4.40830 | 0.99515 |
| μ [Debye] | 6.08381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54067364 | Eh |
| Final Single Point Energy | -2653.56671458 | |
| CPCM Dielectric | -0.02926652 | Eh |
| Nuclear Repulsion | 2795.45444234 | Eh |
| Dispersion correction | -0.026040943 | Eh |
Report data
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