GENERAL INFO
| Title: | imibenconazole_cis_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208729 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.728045 |
| Cl2 | C21 | 1.733675 |
| Cl3 | C24 | 1.730835 |
| S4 | C10 | 1.817770 |
| S4 | C11 | 1.753040 |
| N5 | C9 | 1.433937 |
| N5 | N7 | 1.335391 |
| N5 | C18 | 1.334149 |
| N6 | C15 | 1.384208 |
| N6 | C11 | 1.260601 |
| N7 | C25 | 1.306678 |
| N8 | C25 | 1.347267 |
| N8 | C18 | 1.308473 |
| C9 | C11 | 1.510723 |
| C9 | H26 | 1.091791 |
| C9 | H27 | 1.090307 |
| C10 | C12 | 1.499346 |
| C10 | H29 | 1.091680 |
| C10 | H28 | 1.088354 |
| C12 | C13 | 1.391377 |
| C12 | C14 | 1.389608 |
| C13 | C16 | 1.384962 |
| C13 | H30 | 1.083124 |
| C14 | C17 | 1.386638 |
| C14 | H31 | 1.081974 |
| C15 | C19 | 1.397665 |
| C15 | C20 | 1.395389 |
| C16 | C21 | 1.386159 |
| C16 | H32 | 1.081437 |
| C17 | C21 | 1.383615 |
| C17 | H33 | 1.081279 |
| C18 | H34 | 1.078950 |
| C19 | C22 | 1.385838 |
| C20 | C23 | 1.381593 |
| C20 | H35 | 1.081264 |
| C22 | C24 | 1.383008 |
| C22 | H36 | 1.080974 |
| C23 | C24 | 1.385967 |
| C23 | H37 | 1.080986 |
| C25 | H38 | 1.078527 |
Solvation input
| CPCM Dielectric | -0.02967295Eh |
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 | -2653.52980580 | Eh |
| Nuclear Repulsion | 2856.20362311 | Eh |
| Electronic Energy | -5509.73342891 | Eh |
| One Electron Energy | -9328.50885078 | Eh |
| Two Electron Energy | 3818.77542187 | Eh |
| Potential Energy | -5300.78248607 | Eh |
| Kinetic Energy | 2647.25268027 | Eh |
| Virial Ratio | 2.00237118 | |
| Dispersion correction | -0.027447899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.02518 | 0.20336 | 1.22853 |
| y | -18.06792 | 16.34497 | -1.72295 |
| z | -6.94148 | 6.72742 | -0.21406 |
| μ [Debye] | 5.40612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5298058 | Eh |
| Final Single Point Energy | -2653.5572537 | |
| CPCM Dielectric | -0.02967295 | Eh |
| Nuclear Repulsion | 2856.20362311 | Eh |
| Dispersion correction | -0.027447899 | Eh |
Report data
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