GENERAL INFO
| Title: | imibenconazole_trans_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436817 |
| 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 | 1.725998 |
| Cl2 | C21 | 1.734378 |
| Cl3 | C24 | 1.730456 |
| S4 | C11 | 1.758847 |
| S4 | C10 | 1.822805 |
| N5 | C9 | 1.440300 |
| N5 | N7 | 1.334584 |
| N5 | C18 | 1.336482 |
| N6 | C15 | 1.385146 |
| N6 | C11 | 1.258636 |
| N7 | C25 | 1.306861 |
| N8 | C25 | 1.349228 |
| N8 | C18 | 1.309579 |
| C9 | H27 | 1.088997 |
| C9 | H26 | 1.090869 |
| C9 | C11 | 1.515077 |
| C10 | C12 | 1.498211 |
| C10 | H28 | 1.091354 |
| C10 | H29 | 1.088414 |
| C12 | C14 | 1.392382 |
| C12 | C13 | 1.389541 |
| C13 | H30 | 1.082165 |
| C13 | C16 | 1.387950 |
| C14 | H31 | 1.083269 |
| C14 | C17 | 1.383406 |
| C15 | C19 | 1.396909 |
| C15 | C20 | 1.394724 |
| C16 | H32 | 1.081654 |
| C16 | C21 | 1.383832 |
| C17 | H33 | 1.081567 |
| C17 | C21 | 1.386805 |
| C18 | H34 | 1.078724 |
| C19 | C22 | 1.383534 |
| C20 | C23 | 1.384650 |
| C20 | H35 | 1.082281 |
| C22 | H36 | 1.081338 |
| C22 | C24 | 1.385762 |
| C23 | H37 | 1.081450 |
| C23 | C24 | 1.385005 |
| C25 | H38 | 1.078608 |
Solvation input
| CPCM Dielectric | -0.02464794Eh |
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 | -2653.54046862 | Eh |
| Nuclear Repulsion | 2782.99349952 | Eh |
| Electronic Energy | -5436.53396815 | Eh |
| One Electron Energy | -9181.79146207 | Eh |
| Two Electron Energy | 3745.25749392 | Eh |
| Potential Energy | -5300.76274587 | Eh |
| Kinetic Energy | 2647.22227725 | Eh |
| Virial Ratio | 2.00238672 | |
| Dispersion correction | -0.025656840 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.25469 | 6.39795 | 0.14326 |
| y | 17.62942 | -16.49115 | 1.13826 |
| z | -2.74243 | 4.00928 | 1.26685 |
| μ [Debye] | 4.34422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54046862 | Eh |
| Final Single Point Energy | -2653.56612546 | |
| CPCM Dielectric | -0.02464794 | Eh |
| Nuclear Repulsion | 2782.99349952 | Eh |
| Dispersion correction | -0.025656840 | Eh |
Report data
This HTML file
