GENERAL INFO
| Title: | imibenconazole_cis_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436900 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.730293 |
| Cl2 | C21 | 1.733948 |
| Cl3 | C24 | 1.730599 |
| S4 | C11 | 1.749812 |
| S4 | C10 | 1.814451 |
| N5 | C18 | 1.334612 |
| N5 | N7 | 1.335062 |
| N5 | C9 | 1.435574 |
| N6 | C15 | 1.385014 |
| N6 | C11 | 1.260143 |
| N7 | C25 | 1.306763 |
| N8 | C18 | 1.308223 |
| N8 | C25 | 1.347241 |
| C9 | H26 | 1.090063 |
| C9 | H27 | 1.090423 |
| C9 | C11 | 1.515397 |
| C10 | H28 | 1.091965 |
| C10 | H29 | 1.088768 |
| C10 | C12 | 1.501208 |
| C12 | C14 | 1.390588 |
| C12 | C13 | 1.390075 |
| C13 | H30 | 1.082121 |
| C13 | C16 | 1.386289 |
| C14 | C17 | 1.386041 |
| C14 | H31 | 1.082874 |
| C15 | C19 | 1.395466 |
| C15 | C20 | 1.395727 |
| C16 | C21 | 1.384946 |
| C16 | H32 | 1.081353 |
| C17 | C21 | 1.385942 |
| C17 | H33 | 1.081401 |
| C18 | H34 | 1.078869 |
| C19 | C22 | 1.385339 |
| C20 | C23 | 1.381591 |
| C20 | H35 | 1.081718 |
| C22 | C24 | 1.383054 |
| C22 | H36 | 1.081190 |
| C23 | C24 | 1.386087 |
| C23 | H37 | 1.081074 |
| C25 | H38 | 1.078548 |
Solvation input
| CPCM Dielectric | -0.02847768Eh |
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 | -2653.52842846 | Eh |
| Nuclear Repulsion | 2810.57765944 | Eh |
| Electronic Energy | -5464.10608791 | Eh |
| One Electron Energy | -9237.26794271 | Eh |
| Two Electron Energy | 3773.16185480 | Eh |
| Potential Energy | -5300.77600509 | Eh |
| Kinetic Energy | 2647.24757663 | Eh |
| Virial Ratio | 2.00237260 | |
| Dispersion correction | -0.026254629 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.06161 | -8.06938 | 0.99223 |
| y | -12.71236 | 11.14402 | -1.56834 |
| z | -0.61599 | 2.11428 | 1.49829 |
| μ [Debye] | 6.06265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52842846 | Eh |
| Final Single Point Energy | -2653.55468309 | |
| CPCM Dielectric | -0.02847768 | Eh |
| Nuclear Repulsion | 2810.57765944 | Eh |
| Dispersion correction | -0.026254629 | Eh |
Report data
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