GENERAL INFO
| Title: | imibenconazole_cis_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436943 |
| 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 | 1.730284 |
| Cl2 | C21 | 1.733884 |
| Cl3 | C24 | 1.731300 |
| S4 | C11 | 1.751341 |
| S4 | C10 | 1.815667 |
| N5 | C18 | 1.333867 |
| N5 | C9 | 1.434674 |
| N5 | N7 | 1.335031 |
| N6 | C11 | 1.259598 |
| N6 | C15 | 1.384629 |
| N7 | C25 | 1.306573 |
| N8 | C25 | 1.346500 |
| N8 | C18 | 1.308191 |
| C9 | H26 | 1.090269 |
| C9 | H27 | 1.090820 |
| C9 | C11 | 1.514062 |
| C10 | C12 | 1.499490 |
| C10 | H28 | 1.091481 |
| C10 | H29 | 1.088755 |
| C12 | C13 | 1.390080 |
| C12 | C14 | 1.391819 |
| C13 | H30 | 1.081511 |
| C13 | C16 | 1.387256 |
| C14 | C17 | 1.385622 |
| C14 | H31 | 1.083237 |
| C15 | C19 | 1.395696 |
| C15 | C20 | 1.395524 |
| C16 | C21 | 1.384658 |
| C16 | H32 | 1.081383 |
| C17 | H33 | 1.081272 |
| C17 | C21 | 1.386602 |
| C18 | H34 | 1.078669 |
| C19 | C22 | 1.385413 |
| C20 | C23 | 1.381595 |
| C20 | H35 | 1.081536 |
| C22 | C24 | 1.383038 |
| C22 | H36 | 1.081126 |
| C23 | C24 | 1.385909 |
| C23 | H37 | 1.081013 |
| C25 | H38 | 1.078344 |
Solvation input
| CPCM Dielectric | -0.02940258Eh |
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 | -2653.52982462 | Eh |
| Nuclear Repulsion | 2783.29001604 | Eh |
| Electronic Energy | -5436.81984066 | Eh |
| One Electron Energy | -9182.62539533 | Eh |
| Two Electron Energy | 3745.80555466 | Eh |
| Potential Energy | -5300.78003769 | Eh |
| Kinetic Energy | 2647.25021307 | Eh |
| Virial Ratio | 2.00237213 | |
| Dispersion correction | -0.025568671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.79549 | -7.81079 | 0.98469 |
| y | -11.90952 | 10.43185 | -1.47767 |
| z | 0.24911 | 1.30912 | 1.55823 |
| μ [Debye] | 6.00489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52982462 | Eh |
| Final Single Point Energy | -2653.55539329 | |
| CPCM Dielectric | -0.02940258 | Eh |
| Nuclear Repulsion | 2783.29001604 | Eh |
| Dispersion correction | -0.025568671 | Eh |
Report data
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