GENERAL INFO
| Title: | imibenconazole_cis_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436927 |
| 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 | 1.730212 |
| Cl2 | C21 | 1.733089 |
| Cl3 | C24 | 1.730331 |
| S4 | C11 | 1.751882 |
| S4 | C10 | 1.816833 |
| N5 | C18 | 1.334208 |
| N5 | N7 | 1.335091 |
| N5 | C9 | 1.433875 |
| N6 | C11 | 1.259922 |
| N6 | C15 | 1.385536 |
| N7 | C25 | 1.306650 |
| N8 | C18 | 1.308250 |
| N8 | C25 | 1.347119 |
| C9 | H26 | 1.090328 |
| C9 | H27 | 1.090653 |
| C9 | C11 | 1.514247 |
| C10 | H28 | 1.091147 |
| C10 | H29 | 1.088802 |
| C10 | C12 | 1.498569 |
| C12 | C13 | 1.392709 |
| C12 | C14 | 1.390435 |
| C13 | H30 | 1.083235 |
| C13 | C16 | 1.384968 |
| C14 | C17 | 1.387937 |
| C14 | H31 | 1.081283 |
| C15 | C19 | 1.395962 |
| C15 | C20 | 1.395491 |
| C16 | C21 | 1.387008 |
| C16 | H32 | 1.081294 |
| C17 | H33 | 1.081406 |
| C17 | C21 | 1.384624 |
| C18 | H34 | 1.078493 |
| C19 | C22 | 1.385327 |
| C20 | C23 | 1.381675 |
| C20 | H35 | 1.081569 |
| C22 | C24 | 1.383093 |
| C22 | H36 | 1.081075 |
| C23 | C24 | 1.386097 |
| C23 | H37 | 1.081039 |
| C25 | H38 | 1.078169 |
Solvation input
| CPCM Dielectric | -0.02995993Eh |
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 | -2653.53042193 | Eh |
| Nuclear Repulsion | 2759.05191089 | Eh |
| Electronic Energy | -5412.58233282 | Eh |
| One Electron Energy | -9134.14574813 | Eh |
| Two Electron Energy | 3721.56341530 | Eh |
| Potential Energy | -5300.76999516 | Eh |
| Kinetic Energy | 2647.23957323 | Eh |
| Virial Ratio | 2.00237638 | |
| Dispersion correction | -0.024973299 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.22060 | -7.20860 | 1.01200 |
| y | -11.38244 | 9.78635 | -1.59609 |
| z | -1.12064 | 2.46753 | 1.34688 |
| μ [Debye] | 5.89880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53042193 | Eh |
| Final Single Point Energy | -2653.55539523 | |
| CPCM Dielectric | -0.02995993 | Eh |
| Nuclear Repulsion | 2759.05191089 | Eh |
| Dispersion correction | -0.024973299 | Eh |
Report data
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