GENERAL INFO
| Title: | imibenconazole_trans_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436744 |
| 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 | 1.727066 |
| Cl2 | C21 | 1.733778 |
| Cl3 | C24 | 1.729287 |
| S4 | C10 | 1.814460 |
| S4 | C11 | 1.761517 |
| N5 | C18 | 1.331427 |
| N5 | N7 | 1.335037 |
| N5 | C9 | 1.433785 |
| N6 | C15 | 1.385495 |
| N6 | C11 | 1.260149 |
| N7 | C25 | 1.306073 |
| N8 | C25 | 1.345826 |
| N8 | C18 | 1.309174 |
| C9 | H26 | 1.089006 |
| C9 | H27 | 1.091783 |
| C9 | C11 | 1.514116 |
| C10 | C12 | 1.503106 |
| C10 | H28 | 1.089139 |
| C10 | H29 | 1.092969 |
| C12 | C13 | 1.391408 |
| C12 | C14 | 1.389318 |
| C13 | H30 | 1.082721 |
| C13 | C16 | 1.385409 |
| C14 | H31 | 1.081931 |
| C14 | C17 | 1.385900 |
| C15 | C19 | 1.396957 |
| C15 | C20 | 1.393264 |
| C16 | C21 | 1.384285 |
| C16 | H32 | 1.080802 |
| C17 | H33 | 1.081294 |
| C17 | C21 | 1.384915 |
| C18 | H34 | 1.078731 |
| C19 | C22 | 1.384652 |
| C20 | H35 | 1.081804 |
| C20 | C23 | 1.382715 |
| C22 | C24 | 1.382060 |
| C22 | H36 | 1.080668 |
| C23 | C24 | 1.385630 |
| C23 | H37 | 1.080962 |
| C25 | H38 | 1.078568 |
Solvation input
| CPCM Dielectric | -0.03385821Eh |
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 | -2653.52583969 | Eh |
| Nuclear Repulsion | 2851.27092726 | Eh |
| Electronic Energy | -5504.79676695 | Eh |
| One Electron Energy | -9317.93957402 | Eh |
| Two Electron Energy | 3813.14280707 | Eh |
| Potential Energy | -5300.79097543 | Eh |
| Kinetic Energy | 2647.26513574 | Eh |
| Virial Ratio | 2.00236497 | |
| Dispersion correction | -0.028150394 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.78698 | -6.61278 | -1.82580 |
| y | 19.97816 | -18.45575 | 1.52241 |
| z | -6.62674 | 5.32639 | -1.30035 |
| μ [Debye] | 6.88737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52583969 | Eh |
| Final Single Point Energy | -2653.55399008 | |
| CPCM Dielectric | -0.03385821 | Eh |
| Nuclear Repulsion | 2851.27092726 | Eh |
| Dispersion correction | -0.028150394 | Eh |
Report data
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