GENERAL INFO
| Title: | imibenconazole_cis_CONF168_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208736 |
| 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 | 1.724989 |
| Cl2 | C21 | 1.733810 |
| Cl3 | C24 | 1.729242 |
| S4 | C10 | 1.816764 |
| S4 | C11 | 1.753646 |
| N5 | C9 | 1.438527 |
| N5 | N7 | 1.335407 |
| N5 | C18 | 1.334219 |
| N6 | C15 | 1.381226 |
| N6 | C11 | 1.262580 |
| N7 | C25 | 1.306154 |
| N8 | C25 | 1.346851 |
| N8 | C18 | 1.308906 |
| C9 | C11 | 1.512937 |
| C9 | H27 | 1.090298 |
| C9 | H26 | 1.088923 |
| C10 | C12 | 1.498786 |
| C10 | H28 | 1.091582 |
| C10 | H29 | 1.088874 |
| C12 | C13 | 1.391688 |
| C12 | C14 | 1.390547 |
| C13 | C16 | 1.385978 |
| C13 | H30 | 1.083194 |
| C14 | C17 | 1.386712 |
| C14 | H31 | 1.081929 |
| C15 | C19 | 1.398560 |
| C15 | C20 | 1.395429 |
| C16 | C21 | 1.386570 |
| C16 | H32 | 1.081320 |
| C17 | C21 | 1.385060 |
| C17 | H33 | 1.081363 |
| C18 | H34 | 1.078581 |
| C19 | C22 | 1.382986 |
| C20 | C23 | 1.384186 |
| C20 | H35 | 1.082354 |
| C22 | C24 | 1.385998 |
| C22 | H36 | 1.081016 |
| C23 | C24 | 1.384562 |
| C23 | H37 | 1.080879 |
| C25 | H38 | 1.078405 |
Solvation input
| CPCM Dielectric | -0.03397575Eh |
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 | -2653.53092013 | Eh |
| Nuclear Repulsion | 2682.02430205 | Eh |
| Electronic Energy | -5335.55522218 | Eh |
| One Electron Energy | -8979.48669612 | Eh |
| Two Electron Energy | 3643.93147393 | Eh |
| Potential Energy | -5300.78192075 | Eh |
| Kinetic Energy | 2647.25100062 | Eh |
| Virial Ratio | 2.00237224 | |
| Dispersion correction | -0.021558335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.73468 | -0.44698 | 0.28771 |
| y | -19.82751 | 19.51431 | -0.31320 |
| z | -2.41107 | 1.16382 | -1.24725 |
| μ [Debye] | 3.34949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53092013 | Eh |
| Final Single Point Energy | -2653.55247846 | |
| CPCM Dielectric | -0.03397575 | Eh |
| Nuclear Repulsion | 2682.02430205 | Eh |
| Dispersion correction | -0.021558335 | Eh |
Report data
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