GENERAL INFO
| Title: | imibenconazole_trans_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436758 |
| 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 | 1.730298 |
| Cl2 | C21 | 1.732403 |
| Cl3 | C24 | 1.729534 |
| S4 | C11 | 1.750502 |
| S4 | C10 | 1.819519 |
| N5 | C9 | 1.434309 |
| N5 | C18 | 1.335334 |
| N5 | N7 | 1.335787 |
| N6 | C11 | 1.262396 |
| N6 | C15 | 1.388748 |
| N7 | C25 | 1.307140 |
| N8 | C25 | 1.347913 |
| N8 | C18 | 1.308217 |
| C9 | H27 | 1.090968 |
| C9 | C11 | 1.515744 |
| C9 | H26 | 1.090813 |
| C10 | H28 | 1.089466 |
| C10 | C12 | 1.497684 |
| C10 | H29 | 1.089652 |
| C12 | C14 | 1.390512 |
| C12 | C13 | 1.393366 |
| C13 | H30 | 1.082276 |
| C13 | C16 | 1.384694 |
| C14 | C17 | 1.387714 |
| C14 | H31 | 1.082847 |
| C15 | C19 | 1.396402 |
| C15 | C20 | 1.394462 |
| C16 | H32 | 1.081377 |
| C16 | C21 | 1.387377 |
| C17 | H33 | 1.081321 |
| C17 | C21 | 1.384346 |
| C18 | H34 | 1.078847 |
| C19 | C22 | 1.384852 |
| C20 | C23 | 1.381922 |
| C20 | H35 | 1.081479 |
| C22 | C24 | 1.383126 |
| C22 | H36 | 1.080984 |
| C23 | C24 | 1.385609 |
| C23 | H37 | 1.081011 |
| C25 | H38 | 1.078406 |
Solvation input
| CPCM Dielectric | -0.02982652Eh |
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 | -2653.53033205 | Eh |
| Nuclear Repulsion | 2699.83443118 | Eh |
| Electronic Energy | -5353.36476323 | Eh |
| One Electron Energy | -9015.41772570 | Eh |
| Two Electron Energy | 3662.05296247 | Eh |
| Potential Energy | -5300.75972250 | Eh |
| Kinetic Energy | 2647.22939045 | Eh |
| Virial Ratio | 2.00238020 | |
| Dispersion correction | -0.023993010 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.80739 | 6.03913 | -0.76826 |
| y | 9.02097 | -8.06149 | 0.95948 |
| z | 0.14828 | 1.43118 | 1.57946 |
| μ [Debye] | 5.08709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53033205 | Eh |
| Final Single Point Energy | -2653.55432506 | |
| CPCM Dielectric | -0.02982652 | Eh |
| Nuclear Repulsion | 2699.83443118 | Eh |
| Dispersion correction | -0.023993010 | Eh |
Report data
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