GENERAL INFO
| Title: | imibenconazole_cis_CONF167_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208810 |
| 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 | 1.723144 |
| Cl2 | C21 | 1.732927 |
| Cl3 | C24 | 1.729418 |
| S4 | C10 | 1.831917 |
| S4 | C11 | 1.801359 |
| N5 | C9 | 1.434132 |
| N5 | C18 | 1.334268 |
| N5 | N7 | 1.334013 |
| N6 | C15 | 1.384666 |
| N6 | C11 | 1.254521 |
| N7 | C25 | 1.307248 |
| N8 | C25 | 1.347957 |
| N8 | C18 | 1.309334 |
| C9 | C11 | 1.506730 |
| C9 | H27 | 1.091987 |
| C9 | H26 | 1.090444 |
| C10 | C12 | 1.495441 |
| C10 | H28 | 1.091645 |
| C10 | H29 | 1.090171 |
| C12 | C13 | 1.394372 |
| C12 | C14 | 1.387535 |
| C13 | C16 | 1.381384 |
| C13 | H30 | 1.082971 |
| C14 | C17 | 1.389000 |
| C14 | H31 | 1.083223 |
| C15 | C19 | 1.397664 |
| C15 | C20 | 1.393739 |
| C16 | C21 | 1.388792 |
| C16 | H32 | 1.081383 |
| C17 | C21 | 1.381425 |
| C17 | H33 | 1.081119 |
| C18 | H34 | 1.078848 |
| C19 | C22 | 1.383400 |
| C20 | C23 | 1.383063 |
| C20 | H35 | 1.080119 |
| C22 | C24 | 1.384119 |
| C22 | H36 | 1.080747 |
| C23 | C24 | 1.385011 |
| C23 | H37 | 1.081259 |
| C25 | H38 | 1.079027 |
Solvation input
| CPCM Dielectric | -0.03080922Eh |
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 | -2653.53372481 | Eh |
| Nuclear Repulsion | 2881.47967862 | Eh |
| Electronic Energy | -5535.01340344 | Eh |
| One Electron Energy | -9378.74264679 | Eh |
| Two Electron Energy | 3843.72924336 | Eh |
| Potential Energy | -5300.77836109 | Eh |
| Kinetic Energy | 2647.24463628 | Eh |
| Virial Ratio | 2.00237571 | |
| Dispersion correction | -0.028858394 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.04640 | -0.07500 | 1.97140 |
| y | -24.03350 | 22.27211 | -1.76139 |
| z | -3.99638 | 2.44078 | -1.55560 |
| μ [Debye] | 7.79665 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53372481 | Eh |
| Final Single Point Energy | -2653.56258321 | |
| CPCM Dielectric | -0.03080922 | Eh |
| Nuclear Repulsion | 2881.47967862 | Eh |
| Dispersion correction | -0.028858394 | Eh |
Report data
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