GENERAL INFO
| Title: | imibenconazole_cis_CONF158_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208817 |
| 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 | 1.729304 |
| Cl2 | C21 | 1.732443 |
| Cl3 | C24 | 1.729697 |
| S4 | C10 | 1.821254 |
| S4 | C11 | 1.755005 |
| N5 | C9 | 1.439907 |
| N5 | C18 | 1.335039 |
| N5 | N7 | 1.334383 |
| N6 | C15 | 1.391565 |
| N6 | C11 | 1.260913 |
| N7 | C25 | 1.307746 |
| N8 | C25 | 1.347872 |
| N8 | C18 | 1.309883 |
| C9 | C11 | 1.516025 |
| C9 | H26 | 1.089717 |
| C9 | H27 | 1.088308 |
| C10 | C12 | 1.498595 |
| C10 | H29 | 1.090563 |
| C10 | H28 | 1.089629 |
| C12 | C14 | 1.393615 |
| C12 | C13 | 1.389937 |
| C13 | C16 | 1.388397 |
| C13 | H30 | 1.083154 |
| C14 | C17 | 1.383754 |
| C14 | H31 | 1.082207 |
| C15 | C19 | 1.395343 |
| C15 | C20 | 1.392932 |
| C16 | C21 | 1.383970 |
| C16 | H32 | 1.081574 |
| C17 | C21 | 1.387497 |
| C17 | H33 | 1.081600 |
| C18 | H34 | 1.078482 |
| C19 | C22 | 1.386231 |
| C20 | C23 | 1.382061 |
| C20 | H35 | 1.081608 |
| C22 | C24 | 1.383421 |
| C22 | H36 | 1.081343 |
| C23 | C24 | 1.386386 |
| C23 | H37 | 1.081066 |
| C25 | H38 | 1.078884 |
Solvation input
| CPCM Dielectric | -0.02658641Eh |
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 | -2653.54124974 | Eh |
| Nuclear Repulsion | 2687.34674395 | Eh |
| Electronic Energy | -5340.88799369 | Eh |
| One Electron Energy | -8990.40063271 | Eh |
| Two Electron Energy | 3649.51263902 | Eh |
| Potential Energy | -5300.75784589 | Eh |
| Kinetic Energy | 2647.21659615 | Eh |
| Virial Ratio | 2.00238917 | |
| Dispersion correction | -0.022800535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.23694 | -10.19460 | 0.04233 |
| y | -8.93284 | 8.84890 | -0.08395 |
| z | 1.01311 | 0.51638 | 1.52949 |
| μ [Debye] | 3.89500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54124974 | Eh |
| Final Single Point Energy | -2653.56405027 | |
| CPCM Dielectric | -0.02658641 | Eh |
| Nuclear Repulsion | 2687.34674395 | Eh |
| Dispersion correction | -0.022800535 | Eh |
Report data
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