GENERAL INFO
| Title: | imibenconazole_cis_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436968 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.723769 |
| Cl2 | C21 | 1.732701 |
| Cl3 | C24 | 1.730392 |
| S4 | C11 | 1.753801 |
| S4 | C10 | 1.818980 |
| N5 | C9 | 1.433317 |
| N5 | C18 | 1.337288 |
| N5 | N7 | 1.334338 |
| N6 | C11 | 1.257829 |
| N6 | C15 | 1.384660 |
| N7 | C25 | 1.307643 |
| N8 | C18 | 1.308199 |
| N8 | C25 | 1.349715 |
| C9 | H27 | 1.090961 |
| C9 | H26 | 1.092210 |
| C9 | C11 | 1.516072 |
| C10 | C12 | 1.498461 |
| C10 | H28 | 1.088781 |
| C10 | H29 | 1.091537 |
| C12 | C14 | 1.392784 |
| C12 | C13 | 1.390438 |
| C13 | H30 | 1.081505 |
| C13 | C16 | 1.387521 |
| C14 | H31 | 1.083518 |
| C14 | C17 | 1.384904 |
| C15 | C19 | 1.395443 |
| C15 | C20 | 1.394300 |
| C16 | C21 | 1.384481 |
| C16 | H32 | 1.081648 |
| C17 | H33 | 1.081692 |
| C17 | C21 | 1.387309 |
| C18 | H34 | 1.078861 |
| C19 | C22 | 1.384152 |
| C20 | C23 | 1.383360 |
| C20 | H35 | 1.082725 |
| C22 | C24 | 1.384668 |
| C22 | H36 | 1.081376 |
| C23 | C24 | 1.385025 |
| C23 | H37 | 1.081303 |
| C25 | H38 | 1.078796 |
Solvation input
| CPCM Dielectric | -0.02938907Eh |
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 | -2653.54159582 | Eh |
| Nuclear Repulsion | 2770.09016430 | Eh |
| Electronic Energy | -5423.63176012 | Eh |
| One Electron Energy | -9156.05710758 | Eh |
| Two Electron Energy | 3732.42534746 | Eh |
| Potential Energy | -5300.76073571 | Eh |
| Kinetic Energy | 2647.21913989 | Eh |
| Virial Ratio | 2.00238834 | |
| Dispersion correction | -0.025358315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.37568 | -6.57249 | 1.80318 |
| y | -12.92344 | 11.82341 | -1.10003 |
| z | 5.88527 | -4.86841 | 1.01686 |
| μ [Debye] | 5.95863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54159582 | Eh |
| Final Single Point Energy | -2653.56695414 | |
| CPCM Dielectric | -0.02938907 | Eh |
| Nuclear Repulsion | 2770.0901643 | Eh |
| Dispersion correction | -0.025358315 | Eh |
Report data
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