GENERAL INFO
| Title: | imibenconazole_cis_CONF108_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436940 |
| 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 | 1.728548 |
| Cl2 | C21 | 1.733939 |
| Cl3 | C24 | 1.729464 |
| S4 | C10 | 1.814923 |
| S4 | C11 | 1.752057 |
| N5 | C18 | 1.333423 |
| N5 | C9 | 1.437231 |
| N5 | N7 | 1.334026 |
| N6 | C11 | 1.262713 |
| N6 | C15 | 1.388060 |
| N7 | C25 | 1.305955 |
| N8 | C25 | 1.346108 |
| N8 | C18 | 1.308889 |
| C9 | H27 | 1.089030 |
| C9 | H26 | 1.090505 |
| C9 | C11 | 1.513111 |
| C10 | H29 | 1.088677 |
| C10 | C12 | 1.500348 |
| C10 | H28 | 1.092181 |
| C12 | C14 | 1.391346 |
| C12 | C13 | 1.389996 |
| C13 | H30 | 1.082076 |
| C13 | C16 | 1.387225 |
| C14 | C17 | 1.385710 |
| C14 | H31 | 1.082751 |
| C15 | C20 | 1.395153 |
| C15 | C19 | 1.395017 |
| C16 | H32 | 1.081353 |
| C16 | C21 | 1.384704 |
| C17 | H33 | 1.081361 |
| C17 | C21 | 1.386492 |
| C18 | H34 | 1.078455 |
| C19 | C22 | 1.386596 |
| C20 | H35 | 1.082055 |
| C20 | C23 | 1.381754 |
| C22 | H36 | 1.081228 |
| C22 | C24 | 1.383384 |
| C23 | H37 | 1.080902 |
| C23 | C24 | 1.386864 |
| C25 | H38 | 1.078404 |
Solvation input
| CPCM Dielectric | -0.02938121Eh |
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 | -2653.53042620 | Eh |
| Nuclear Repulsion | 2727.71575996 | Eh |
| Electronic Energy | -5381.24618616 | Eh |
| One Electron Energy | -9071.02454412 | Eh |
| Two Electron Energy | 3689.77835796 | Eh |
| Potential Energy | -5300.78424812 | Eh |
| Kinetic Energy | 2647.25382192 | Eh |
| Virial Ratio | 2.00237099 | |
| Dispersion correction | -0.023058112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.55539 | -7.51723 | 0.03815 |
| y | -15.79964 | 15.79106 | -0.00858 |
| z | 2.91555 | -1.33744 | 1.57811 |
| μ [Debye] | 4.01246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5304262 | Eh |
| Final Single Point Energy | -2653.55348431 | |
| CPCM Dielectric | -0.02938121 | Eh |
| Nuclear Repulsion | 2727.71575996 | Eh |
| Dispersion correction | -0.023058112 | Eh |
Report data
This HTML file
