GENERAL INFO
| Title: | imibenconazole_trans_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436796 |
| 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 | 1.723953 |
| Cl2 | C21 | 1.734441 |
| Cl3 | C24 | 1.730748 |
| S4 | C11 | 1.752263 |
| S4 | C10 | 1.812159 |
| N5 | C9 | 1.439999 |
| N5 | C18 | 1.335262 |
| N5 | N7 | 1.333744 |
| N6 | C11 | 1.259370 |
| N6 | C15 | 1.388022 |
| N7 | C25 | 1.307916 |
| N8 | C25 | 1.347196 |
| N8 | C18 | 1.310241 |
| C9 | H26 | 1.090258 |
| C9 | H27 | 1.089120 |
| C9 | C11 | 1.514301 |
| C10 | H28 | 1.089601 |
| C10 | H29 | 1.092604 |
| C10 | C12 | 1.500975 |
| C12 | C13 | 1.389627 |
| C12 | C14 | 1.390083 |
| C13 | C16 | 1.385284 |
| C13 | H30 | 1.082647 |
| C14 | H31 | 1.083310 |
| C14 | C17 | 1.386080 |
| C15 | C20 | 1.393393 |
| C15 | C19 | 1.396349 |
| C16 | C21 | 1.384279 |
| C16 | H32 | 1.081594 |
| C17 | H33 | 1.081731 |
| C17 | C21 | 1.385603 |
| C18 | H34 | 1.078659 |
| C19 | C22 | 1.384564 |
| C20 | C23 | 1.384631 |
| C20 | H35 | 1.082172 |
| C22 | H36 | 1.081352 |
| C22 | C24 | 1.385466 |
| C23 | H37 | 1.081215 |
| C23 | C24 | 1.384969 |
| C25 | H38 | 1.078947 |
Solvation input
| CPCM Dielectric | -0.02660078Eh |
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 | -2653.54308961 | Eh |
| Nuclear Repulsion | 2722.35975549 | Eh |
| Electronic Energy | -5375.90284509 | Eh |
| One Electron Energy | -9060.67516017 | Eh |
| Two Electron Energy | 3684.77231508 | Eh |
| Potential Energy | -5300.77699245 | Eh |
| Kinetic Energy | 2647.23390284 | Eh |
| Virial Ratio | 2.00238331 | |
| Dispersion correction | -0.023232541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.42522 | -4.45580 | -0.03058 |
| y | 22.48490 | -21.57786 | 0.90705 |
| z | -2.37210 | 2.85802 | 0.48592 |
| μ [Debye] | 2.61668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54308961 | Eh |
| Final Single Point Energy | -2653.56632215 | |
| CPCM Dielectric | -0.02660078 | Eh |
| Nuclear Repulsion | 2722.35975549 | Eh |
| Dispersion correction | -0.023232541 | Eh |
Report data
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