GENERAL INFO
| Title: | imibenconazole_cis_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436898 |
| 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 | 1.730045 |
| Cl2 | C21 | 1.733184 |
| Cl3 | C24 | 1.729743 |
| S4 | C11 | 1.751494 |
| S4 | C10 | 1.816791 |
| N5 | C18 | 1.334974 |
| N5 | N7 | 1.335324 |
| N5 | C9 | 1.434148 |
| N6 | C11 | 1.259038 |
| N6 | C15 | 1.384258 |
| N7 | C25 | 1.306858 |
| N8 | C18 | 1.308366 |
| N8 | C25 | 1.347894 |
| C9 | H26 | 1.090543 |
| C9 | H27 | 1.090885 |
| C9 | C11 | 1.514741 |
| C10 | H28 | 1.091406 |
| C10 | H29 | 1.088683 |
| C10 | C12 | 1.499530 |
| C12 | C13 | 1.391918 |
| C12 | C14 | 1.390157 |
| C13 | H30 | 1.083194 |
| C13 | C16 | 1.385392 |
| C14 | H31 | 1.081747 |
| C14 | C17 | 1.387267 |
| C15 | C19 | 1.395475 |
| C15 | C20 | 1.395640 |
| C16 | C21 | 1.386863 |
| C16 | H32 | 1.081405 |
| C17 | H33 | 1.081457 |
| C17 | C21 | 1.384703 |
| C18 | H34 | 1.078805 |
| C19 | C22 | 1.385242 |
| C20 | C23 | 1.381401 |
| C20 | H35 | 1.081531 |
| C22 | C24 | 1.383351 |
| C22 | H36 | 1.081117 |
| C23 | C24 | 1.386125 |
| C23 | H37 | 1.081128 |
| C25 | H38 | 1.078386 |
Solvation input
| CPCM Dielectric | -0.02940797Eh |
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 | -2653.52945827 | Eh |
| Nuclear Repulsion | 2784.50463896 | Eh |
| Electronic Energy | -5438.03409724 | Eh |
| One Electron Energy | -9185.08169552 | Eh |
| Two Electron Energy | 3747.04759828 | Eh |
| Potential Energy | -5300.76723060 | Eh |
| Kinetic Energy | 2647.23777233 | Eh |
| Virial Ratio | 2.00237670 | |
| Dispersion correction | -0.025597648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.42234 | -7.38322 | 1.03913 |
| y | -12.31484 | 10.55094 | -1.76390 |
| z | -1.77749 | 3.02311 | 1.24562 |
| μ [Debye] | 6.09114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52945827 | Eh |
| Final Single Point Energy | -2653.55505592 | |
| CPCM Dielectric | -0.02940797 | Eh |
| Nuclear Repulsion | 2784.50463896 | Eh |
| Dispersion correction | -0.025597648 | Eh |
Report data
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