GENERAL INFO
| Title: | imibenconazole_cis_CONF167_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208737 |
| 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 | 1.723950 |
| Cl2 | C21 | 1.733160 |
| Cl3 | C24 | 1.729044 |
| S4 | C10 | 1.832322 |
| S4 | C11 | 1.797472 |
| N5 | C9 | 1.435605 |
| N5 | N7 | 1.335537 |
| N5 | C18 | 1.331919 |
| N6 | C15 | 1.385796 |
| N6 | C11 | 1.258041 |
| N7 | C25 | 1.306402 |
| N8 | C25 | 1.346055 |
| N8 | C18 | 1.308783 |
| C9 | C11 | 1.505517 |
| C9 | H27 | 1.091901 |
| C9 | H26 | 1.089628 |
| C10 | C12 | 1.494986 |
| C10 | H28 | 1.091073 |
| C10 | H29 | 1.089982 |
| C12 | C13 | 1.394392 |
| C12 | C14 | 1.387531 |
| C13 | C16 | 1.381257 |
| C13 | H30 | 1.082768 |
| C14 | C17 | 1.389268 |
| C14 | H31 | 1.083123 |
| C15 | C19 | 1.397917 |
| C15 | C20 | 1.393259 |
| C16 | C21 | 1.388711 |
| C16 | H32 | 1.081246 |
| C17 | C21 | 1.381398 |
| C17 | H33 | 1.080760 |
| C18 | H34 | 1.078547 |
| C19 | C22 | 1.383061 |
| C20 | C23 | 1.383451 |
| C20 | H35 | 1.079786 |
| C22 | C24 | 1.383993 |
| C22 | H36 | 1.080627 |
| C23 | C24 | 1.384831 |
| C23 | H37 | 1.080922 |
| C25 | H38 | 1.078557 |
Solvation input
| CPCM Dielectric | -0.03530981Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.52334345 | Eh |
| Nuclear Repulsion | 2893.95901247 | Eh |
| Electronic Energy | -5547.48235592 | Eh |
| One Electron Energy | -9403.57153531 | Eh |
| Two Electron Energy | 3856.08917939 | Eh |
| Potential Energy | -5300.79696828 | Eh |
| Kinetic Energy | 2647.27362483 | Eh |
| Virial Ratio | 2.00236081 | |
| Dispersion correction | -0.029376103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.24086 | -0.17045 | 2.07041 |
| y | -23.88247 | 22.09644 | -1.78602 |
| z | -4.13986 | 2.39945 | -1.74041 |
| μ [Debye] | 8.23853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52334345 | Eh |
| Final Single Point Energy | -2653.55271955 | |
| CPCM Dielectric | -0.03530981 | Eh |
| Nuclear Repulsion | 2893.95901247 | Eh |
| Dispersion correction | -0.029376103 | Eh |
Report data
This HTML file
