GENERAL INFO
| Title: | imibenconazole_trans_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436807 |
| 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 | 1.728908 |
| Cl2 | C21 | 1.733595 |
| Cl3 | C24 | 1.730572 |
| S4 | C11 | 1.756729 |
| S4 | C10 | 1.820099 |
| N5 | N7 | 1.334751 |
| N5 | C18 | 1.336362 |
| N5 | C9 | 1.441382 |
| N6 | C11 | 1.259510 |
| N6 | C15 | 1.392449 |
| N7 | C25 | 1.307086 |
| N8 | C18 | 1.309878 |
| N8 | C25 | 1.348898 |
| C9 | H26 | 1.089822 |
| C9 | H27 | 1.088496 |
| C9 | C11 | 1.514544 |
| C10 | C12 | 1.498838 |
| C10 | H28 | 1.091929 |
| C10 | H29 | 1.088641 |
| C12 | C13 | 1.392645 |
| C12 | C14 | 1.389184 |
| C13 | H30 | 1.082982 |
| C13 | C16 | 1.383610 |
| C14 | H31 | 1.082477 |
| C14 | C17 | 1.388594 |
| C15 | C19 | 1.394106 |
| C15 | C20 | 1.393040 |
| C16 | H32 | 1.081372 |
| C16 | C21 | 1.386825 |
| C17 | H33 | 1.081691 |
| C17 | C21 | 1.383627 |
| C18 | H34 | 1.078535 |
| C19 | C22 | 1.386738 |
| C20 | C23 | 1.381946 |
| C20 | H35 | 1.081160 |
| C22 | C24 | 1.383214 |
| C22 | H36 | 1.081262 |
| C23 | C24 | 1.386651 |
| C23 | H37 | 1.081201 |
| C25 | H38 | 1.078741 |
Solvation input
| CPCM Dielectric | -0.02457275Eh |
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 | -2653.53935007 | Eh |
| Nuclear Repulsion | 2802.67339499 | Eh |
| Electronic Energy | -5456.21274506 | Eh |
| One Electron Energy | -9221.23186516 | Eh |
| Two Electron Energy | 3765.01912010 | Eh |
| Potential Energy | -5300.76471284 | Eh |
| Kinetic Energy | 2647.22536277 | Eh |
| Virial Ratio | 2.00238513 | |
| Dispersion correction | -0.026684072 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.39324 | 10.96888 | -0.42437 |
| y | 13.48165 | -12.66774 | 0.81391 |
| z | 0.62504 | 0.83891 | 1.46395 |
| μ [Debye] | 4.39201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53935007 | Eh |
| Final Single Point Energy | -2653.56603414 | |
| CPCM Dielectric | -0.02457275 | Eh |
| Nuclear Repulsion | 2802.67339499 | Eh |
| Dispersion correction | -0.026684072 | Eh |
Report data
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