GENERAL INFO
| Title: | imibenconazole_cis_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208725 |
| 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 | 1.724006 |
| Cl2 | C21 | 1.733406 |
| Cl3 | C24 | 1.730727 |
| S4 | C10 | 1.820983 |
| S4 | C11 | 1.751274 |
| N5 | C9 | 1.435398 |
| N5 | C18 | 1.334976 |
| N5 | N7 | 1.334755 |
| N6 | C15 | 1.385720 |
| N6 | C11 | 1.261486 |
| N7 | C25 | 1.306174 |
| N8 | C25 | 1.348014 |
| N8 | C18 | 1.308617 |
| C9 | C11 | 1.514174 |
| C9 | H27 | 1.090582 |
| C9 | H26 | 1.090232 |
| C10 | C12 | 1.499109 |
| C10 | H28 | 1.091438 |
| C10 | H29 | 1.088186 |
| C12 | C13 | 1.392137 |
| C12 | C14 | 1.389820 |
| C13 | C16 | 1.385117 |
| C13 | H30 | 1.083049 |
| C14 | C17 | 1.387425 |
| C14 | H31 | 1.081740 |
| C15 | C20 | 1.395226 |
| C15 | C19 | 1.394845 |
| C16 | C21 | 1.386971 |
| C16 | H32 | 1.081308 |
| C17 | C21 | 1.384368 |
| C17 | H33 | 1.081303 |
| C18 | H34 | 1.078102 |
| C19 | C22 | 1.384373 |
| C20 | C23 | 1.383052 |
| C20 | H35 | 1.082702 |
| C22 | C24 | 1.384368 |
| C22 | H36 | 1.081189 |
| C23 | C24 | 1.385036 |
| C23 | H37 | 1.081037 |
| C25 | H38 | 1.078157 |
Solvation input
| CPCM Dielectric | -0.03344969Eh |
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 | -2653.52847203 | Eh |
| Nuclear Repulsion | 2816.71830544 | Eh |
| Electronic Energy | -5470.24677748 | Eh |
| One Electron Energy | -9249.24733103 | Eh |
| Two Electron Energy | 3779.00055355 | Eh |
| Potential Energy | -5300.78408930 | Eh |
| Kinetic Energy | 2647.25561726 | Eh |
| Virial Ratio | 2.00236957 | |
| Dispersion correction | -0.026779475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.21881 | -6.43339 | 1.78541 |
| y | -14.28865 | 13.04669 | -1.24197 |
| z | -5.50195 | 4.09169 | -1.41026 |
| μ [Debye] | 6.58862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52847203 | Eh |
| Final Single Point Energy | -2653.55525151 | |
| CPCM Dielectric | -0.03344969 | Eh |
| Nuclear Repulsion | 2816.71830544 | Eh |
| Dispersion correction | -0.026779475 | Eh |
Report data
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