GENERAL INFO
| Title: | imibenconazole_cis_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436924 |
| 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 | 1.726051 |
| Cl2 | C21 | 1.733344 |
| Cl3 | C24 | 1.731320 |
| S4 | C10 | 1.819837 |
| S4 | C11 | 1.753745 |
| N5 | C18 | 1.335418 |
| N5 | N7 | 1.336204 |
| N5 | C9 | 1.437437 |
| N6 | C11 | 1.259969 |
| N6 | C15 | 1.385582 |
| N7 | C25 | 1.306000 |
| N8 | C18 | 1.308923 |
| N8 | C25 | 1.348354 |
| C9 | H26 | 1.089581 |
| C9 | H27 | 1.091663 |
| C9 | C11 | 1.513947 |
| C10 | H28 | 1.091550 |
| C10 | H29 | 1.088333 |
| C10 | C12 | 1.499322 |
| C12 | C14 | 1.391802 |
| C12 | C13 | 1.390121 |
| C13 | C16 | 1.386858 |
| C13 | H30 | 1.081737 |
| C14 | H31 | 1.083026 |
| C14 | C17 | 1.385694 |
| C15 | C19 | 1.393787 |
| C15 | C20 | 1.394377 |
| C16 | H32 | 1.081292 |
| C16 | C21 | 1.384485 |
| C17 | H33 | 1.081380 |
| C17 | C21 | 1.386771 |
| C18 | H34 | 1.078386 |
| C19 | C22 | 1.384323 |
| C20 | C23 | 1.382440 |
| C20 | H35 | 1.082244 |
| C22 | C24 | 1.384371 |
| C22 | H36 | 1.081091 |
| C23 | C24 | 1.385124 |
| C23 | H37 | 1.081103 |
| C25 | H38 | 1.078341 |
Solvation input
| CPCM Dielectric | -0.03041757Eh |
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 | -2653.52770486 | Eh |
| Nuclear Repulsion | 2814.47622271 | Eh |
| Electronic Energy | -5468.00392757 | Eh |
| One Electron Energy | -9244.80982326 | Eh |
| Two Electron Energy | 3776.80589568 | Eh |
| Potential Energy | -5300.77227247 | Eh |
| Kinetic Energy | 2647.24456761 | Eh |
| Virial Ratio | 2.00237346 | |
| Dispersion correction | -0.026778724 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.60118 | -6.71793 | 1.88325 |
| y | -15.48750 | 13.45820 | -2.02930 |
| z | -1.25009 | 1.31479 | 0.06470 |
| μ [Debye] | 7.03892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52770486 | Eh |
| Final Single Point Energy | -2653.55448358 | |
| CPCM Dielectric | -0.03041757 | Eh |
| Nuclear Repulsion | 2814.47622271 | Eh |
| Dispersion correction | -0.026778724 | Eh |
Report data
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