GENERAL INFO
| Title: | imibenconazole_cis_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208777 |
| 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 | 1.730840 |
| Cl2 | C21 | 1.733655 |
| Cl3 | C24 | 1.731196 |
| S4 | C10 | 1.814755 |
| S4 | C11 | 1.749508 |
| N5 | C9 | 1.435464 |
| N5 | C18 | 1.336635 |
| N5 | N7 | 1.334038 |
| N6 | C15 | 1.385965 |
| N6 | C11 | 1.258810 |
| N7 | C25 | 1.308086 |
| N8 | C25 | 1.348573 |
| N8 | C18 | 1.308655 |
| C9 | C11 | 1.516346 |
| C9 | H27 | 1.090726 |
| C9 | H26 | 1.090543 |
| C10 | C12 | 1.500239 |
| C10 | H28 | 1.091937 |
| C10 | H29 | 1.089445 |
| C12 | C14 | 1.391656 |
| C12 | C13 | 1.390082 |
| C13 | C16 | 1.387036 |
| C13 | H30 | 1.082095 |
| C14 | C17 | 1.385657 |
| C14 | H31 | 1.083506 |
| C15 | C19 | 1.395656 |
| C15 | C20 | 1.394957 |
| C16 | C21 | 1.384920 |
| C16 | H32 | 1.081724 |
| C17 | C21 | 1.386563 |
| C17 | H33 | 1.081723 |
| C18 | H34 | 1.079086 |
| C19 | C22 | 1.385547 |
| C20 | C23 | 1.381732 |
| C20 | H35 | 1.081749 |
| C22 | C24 | 1.383313 |
| C22 | H36 | 1.081412 |
| C23 | C24 | 1.385953 |
| C23 | H37 | 1.081306 |
| C25 | H38 | 1.078895 |
Solvation input
| CPCM Dielectric | -0.02574058Eh |
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 | -2653.54150727 | Eh |
| Nuclear Repulsion | 2780.30644416 | Eh |
| Electronic Energy | -5433.84795143 | Eh |
| One Electron Energy | -9176.64037306 | Eh |
| Two Electron Energy | 3742.79242163 | Eh |
| Potential Energy | -5300.75964476 | Eh |
| Kinetic Energy | 2647.21813749 | Eh |
| Virial Ratio | 2.00238868 | |
| Dispersion correction | -0.025453322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.22176 | -7.39206 | 0.82970 |
| y | -12.09893 | 10.70401 | -1.39492 |
| z | -0.71137 | 2.16366 | 1.45229 |
| μ [Debye] | 5.53584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54150727 | Eh |
| Final Single Point Energy | -2653.56696059 | |
| CPCM Dielectric | -0.02574058 | Eh |
| Nuclear Repulsion | 2780.30644416 | Eh |
| Dispersion correction | -0.025453322 | Eh |
Report data
This HTML file
