GENERAL INFO
| Title: | imibenconazole_cis_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436906 |
| 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 | 1.723316 |
| Cl2 | C21 | 1.733134 |
| Cl3 | C24 | 1.730115 |
| S4 | C10 | 1.811688 |
| S4 | C11 | 1.761706 |
| N5 | C18 | 1.332017 |
| N5 | C9 | 1.432306 |
| N5 | N7 | 1.336619 |
| N6 | C11 | 1.259743 |
| N6 | C15 | 1.379378 |
| N7 | C25 | 1.305760 |
| N8 | C25 | 1.346626 |
| N8 | C18 | 1.309229 |
| C9 | C11 | 1.519445 |
| C9 | H27 | 1.089307 |
| C9 | H26 | 1.090920 |
| C10 | C12 | 1.500699 |
| C10 | H28 | 1.093724 |
| C10 | H29 | 1.088544 |
| C12 | C13 | 1.389500 |
| C12 | C14 | 1.391743 |
| C13 | C16 | 1.385910 |
| C13 | H30 | 1.082549 |
| C14 | H31 | 1.082753 |
| C14 | C17 | 1.384567 |
| C15 | C19 | 1.397993 |
| C15 | C20 | 1.393391 |
| C16 | C21 | 1.384119 |
| C16 | H32 | 1.081106 |
| C17 | H33 | 1.081279 |
| C17 | C21 | 1.385291 |
| C18 | H34 | 1.078145 |
| C19 | C22 | 1.381940 |
| C20 | H35 | 1.082756 |
| C20 | C23 | 1.384420 |
| C22 | H36 | 1.080798 |
| C22 | C24 | 1.384995 |
| C23 | C24 | 1.384631 |
| C23 | H37 | 1.080991 |
| C25 | H38 | 1.078546 |
Solvation input
| CPCM Dielectric | -0.03356901Eh |
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 | -2653.52629295 | Eh |
| Nuclear Repulsion | 2843.37884405 | Eh |
| Electronic Energy | -5496.90513700 | Eh |
| One Electron Energy | -9302.03794374 | Eh |
| Two Electron Energy | 3805.13280673 | Eh |
| Potential Energy | -5300.78862798 | Eh |
| Kinetic Energy | 2647.26233503 | Eh |
| Virial Ratio | 2.00236620 | |
| Dispersion correction | -0.027743657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.89626 | 3.09200 | 2.19573 |
| y | -17.98043 | 17.11945 | -0.86098 |
| z | 11.25451 | -9.57099 | 1.68352 |
| μ [Debye] | 7.36542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52629295 | Eh |
| Final Single Point Energy | -2653.55403661 | |
| CPCM Dielectric | -0.03356901 | Eh |
| Nuclear Repulsion | 2843.37884405 | Eh |
| Dispersion correction | -0.027743657 | Eh |
Report data
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