GENERAL INFO
| Title: | imibenconazole_cis_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436951 |
| 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 | 1.724648 |
| Cl2 | C21 | 1.734365 |
| Cl3 | C24 | 1.730789 |
| S4 | C11 | 1.750619 |
| S4 | C10 | 1.817635 |
| N5 | C18 | 1.337230 |
| N5 | C9 | 1.435112 |
| N5 | N7 | 1.333533 |
| N6 | C11 | 1.260438 |
| N6 | C15 | 1.386781 |
| N7 | C25 | 1.306233 |
| N8 | C18 | 1.308358 |
| N8 | C25 | 1.349208 |
| C9 | H26 | 1.088700 |
| C9 | H27 | 1.091198 |
| C9 | C11 | 1.513713 |
| C10 | H29 | 1.092089 |
| C10 | H28 | 1.089131 |
| C10 | C12 | 1.500144 |
| C12 | C14 | 1.390649 |
| C12 | C13 | 1.389715 |
| C13 | C16 | 1.386024 |
| C13 | H30 | 1.082316 |
| C14 | H31 | 1.083196 |
| C14 | C17 | 1.385183 |
| C15 | C19 | 1.398434 |
| C15 | C20 | 1.393427 |
| C16 | C21 | 1.383986 |
| C16 | H32 | 1.081644 |
| C17 | H33 | 1.081570 |
| C17 | C21 | 1.385833 |
| C18 | H34 | 1.078684 |
| C19 | C22 | 1.385629 |
| C20 | H35 | 1.082090 |
| C20 | C23 | 1.383213 |
| C22 | H36 | 1.081319 |
| C22 | C24 | 1.384131 |
| C23 | H37 | 1.081124 |
| C23 | C24 | 1.385753 |
| C25 | H38 | 1.078885 |
Solvation input
| CPCM Dielectric | -0.02871668Eh |
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 | -2653.54120197 | Eh |
| Nuclear Repulsion | 2784.57130758 | Eh |
| Electronic Energy | -5438.11250956 | Eh |
| One Electron Energy | -9185.46485606 | Eh |
| Two Electron Energy | 3747.35234650 | Eh |
| Potential Energy | -5300.78378245 | Eh |
| Kinetic Energy | 2647.24258047 | Eh |
| Virial Ratio | 2.00237931 | |
| Dispersion correction | -0.024266080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.15723 | -0.64918 | -0.80641 |
| y | -20.70569 | 19.47774 | -1.22796 |
| z | -6.00310 | 3.81306 | -2.19005 |
| μ [Debye] | 6.70306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54120197 | Eh |
| Final Single Point Energy | -2653.56546805 | |
| CPCM Dielectric | -0.02871668 | Eh |
| Nuclear Repulsion | 2784.57130758 | Eh |
| Dispersion correction | -0.024266080 | Eh |
Report data
This HTML file
