GENERAL INFO
| Title: | imibenconazole_cis_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208842 |
| 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 | 1.727549 |
| Cl2 | C21 | 1.733203 |
| Cl3 | C24 | 1.730087 |
| S4 | C10 | 1.817689 |
| S4 | C11 | 1.751236 |
| N5 | C9 | 1.438262 |
| N5 | C18 | 1.337673 |
| N5 | N7 | 1.334644 |
| N6 | C15 | 1.386198 |
| N6 | C11 | 1.258273 |
| N7 | C25 | 1.307170 |
| N8 | C25 | 1.350108 |
| N8 | C18 | 1.308473 |
| C9 | C11 | 1.517151 |
| C9 | H27 | 1.090544 |
| C9 | H26 | 1.090099 |
| C10 | C12 | 1.500585 |
| C10 | H29 | 1.092021 |
| C10 | H28 | 1.089177 |
| C12 | C13 | 1.391646 |
| C12 | C14 | 1.390054 |
| C13 | C16 | 1.385315 |
| C13 | H30 | 1.083383 |
| C14 | C17 | 1.387054 |
| C14 | H31 | 1.082138 |
| C15 | C19 | 1.394489 |
| C15 | C20 | 1.394423 |
| C16 | C21 | 1.386764 |
| C16 | H32 | 1.081687 |
| C17 | C21 | 1.384913 |
| C17 | H33 | 1.081811 |
| C18 | H34 | 1.079517 |
| C19 | C22 | 1.384764 |
| C20 | C23 | 1.381576 |
| C20 | H35 | 1.082206 |
| C22 | C24 | 1.383511 |
| C22 | H36 | 1.081317 |
| C23 | C24 | 1.386192 |
| C23 | H37 | 1.081299 |
| C25 | H38 | 1.078687 |
Solvation input
| CPCM Dielectric | -0.02551724Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.53901230 | Eh |
| Nuclear Repulsion | 2794.94131986 | Eh |
| Electronic Energy | -5448.48033215 | Eh |
| One Electron Energy | -9205.68610418 | Eh |
| Two Electron Energy | 3757.20577203 | Eh |
| Potential Energy | -5300.75928476 | Eh |
| Kinetic Energy | 2647.22027247 | Eh |
| Virial Ratio | 2.00238693 | |
| Dispersion correction | -0.025944068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.38949 | -8.86933 | 1.52016 |
| y | -11.46437 | 9.62193 | -1.84244 |
| z | 3.92890 | -4.31885 | -0.38995 |
| μ [Debye] | 6.15175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5390123 | Eh |
| Final Single Point Energy | -2653.56495636 | |
| CPCM Dielectric | -0.02551724 | Eh |
| Nuclear Repulsion | 2794.94131986 | Eh |
| Dispersion correction | -0.025944068 | Eh |
Report data
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