GENERAL INFO
| Title: | imibenconazole_cis_CONF132_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208747 |
| 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 | 1.724676 |
| Cl2 | C21 | 1.732659 |
| Cl3 | C24 | 1.729777 |
| S4 | C10 | 1.810645 |
| S4 | C11 | 1.747425 |
| N5 | C9 | 1.437711 |
| N5 | N7 | 1.335585 |
| N5 | C18 | 1.335399 |
| N6 | C15 | 1.391326 |
| N6 | C11 | 1.265486 |
| N7 | C25 | 1.306872 |
| N8 | C25 | 1.348541 |
| N8 | C18 | 1.309371 |
| C9 | C11 | 1.520039 |
| C9 | H27 | 1.090580 |
| C9 | H26 | 1.089086 |
| C10 | C12 | 1.502687 |
| C10 | H28 | 1.091048 |
| C10 | H29 | 1.089489 |
| C12 | C13 | 1.392419 |
| C12 | C14 | 1.390963 |
| C13 | C16 | 1.385217 |
| C13 | H30 | 1.081902 |
| C14 | C17 | 1.387633 |
| C14 | H31 | 1.082867 |
| C15 | C19 | 1.395567 |
| C15 | C20 | 1.393969 |
| C16 | C21 | 1.386490 |
| C16 | H32 | 1.081445 |
| C17 | C21 | 1.384358 |
| C17 | H33 | 1.081282 |
| C18 | H34 | 1.078264 |
| C19 | C22 | 1.383982 |
| C20 | C23 | 1.383752 |
| C20 | H35 | 1.082461 |
| C22 | C24 | 1.384452 |
| C22 | H36 | 1.081031 |
| C23 | C24 | 1.384775 |
| C23 | H37 | 1.080934 |
| C25 | H38 | 1.078373 |
Solvation input
| CPCM Dielectric | -0.03472718Eh |
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 | -2653.53006781 | Eh |
| Nuclear Repulsion | 2754.98571815 | Eh |
| Electronic Energy | -5408.51578596 | Eh |
| One Electron Energy | -9126.35518262 | Eh |
| Two Electron Energy | 3717.83939666 | Eh |
| Potential Energy | -5300.75714048 | Eh |
| Kinetic Energy | 2647.22707267 | Eh |
| Virial Ratio | 2.00238098 | |
| Dispersion correction | -0.025195534 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.81238 | -2.29676 | -0.48437 |
| y | -16.87776 | 14.42663 | -2.45113 |
| z | -6.94962 | 4.72058 | -2.22904 |
| μ [Debye] | 8.51076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53006781 | Eh |
| Final Single Point Energy | -2653.55526334 | |
| CPCM Dielectric | -0.03472718 | Eh |
| Nuclear Repulsion | 2754.98571815 | Eh |
| Dispersion correction | -0.025195534 | Eh |
Report data
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