GENERAL INFO
| Title: | imibenconazole_cis_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436986 |
| 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 | 1.723968 |
| Cl2 | C21 | 1.733600 |
| Cl3 | C24 | 1.728561 |
| S4 | C11 | 1.750508 |
| S4 | C10 | 1.816789 |
| N5 | C18 | 1.337475 |
| N5 | C9 | 1.438823 |
| N5 | N7 | 1.335512 |
| N6 | C11 | 1.262457 |
| N6 | C15 | 1.382549 |
| N7 | C25 | 1.307006 |
| N8 | C18 | 1.308494 |
| N8 | C25 | 1.349247 |
| C9 | H26 | 1.089884 |
| C9 | H27 | 1.089940 |
| C9 | C11 | 1.516163 |
| C10 | H28 | 1.092207 |
| C10 | H29 | 1.089169 |
| C10 | C12 | 1.499834 |
| C12 | C14 | 1.391950 |
| C12 | C13 | 1.390156 |
| C13 | H30 | 1.082328 |
| C13 | C16 | 1.386669 |
| C14 | C17 | 1.385619 |
| C14 | H31 | 1.083499 |
| C15 | C19 | 1.397409 |
| C15 | C20 | 1.395113 |
| C16 | H32 | 1.081721 |
| C16 | C21 | 1.384890 |
| C17 | C21 | 1.386729 |
| C17 | H33 | 1.081753 |
| C18 | H34 | 1.079129 |
| C19 | C22 | 1.383737 |
| C20 | C23 | 1.383475 |
| C20 | H35 | 1.082538 |
| C22 | C24 | 1.386099 |
| C22 | H36 | 1.081276 |
| C23 | C24 | 1.385037 |
| C23 | H37 | 1.081224 |
| C25 | H38 | 1.078738 |
Solvation input
| CPCM Dielectric | -0.02754449Eh |
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 | -2653.54261988 | Eh |
| Nuclear Repulsion | 2680.97528013 | Eh |
| Electronic Energy | -5334.51790001 | Eh |
| One Electron Energy | -8977.06948857 | Eh |
| Two Electron Energy | 3642.55158856 | Eh |
| Potential Energy | -5300.76726083 | Eh |
| Kinetic Energy | 2647.22464095 | Eh |
| Virial Ratio | 2.00238664 | |
| Dispersion correction | -0.021590330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.42086 | -0.52759 | -0.10673 |
| y | -19.06336 | 19.29078 | 0.22743 |
| z | -0.41262 | 0.31997 | -0.09265 |
| μ [Debye] | 0.68060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54261988 | Eh |
| Final Single Point Energy | -2653.56421021 | |
| CPCM Dielectric | -0.02754449 | Eh |
| Nuclear Repulsion | 2680.97528013 | Eh |
| Dispersion correction | -0.021590330 | Eh |
Report data
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