GENERAL INFO
| Title: | imibenconazole_trans_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436764 |
| 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 | 1.725943 |
| Cl2 | C21 | 1.732825 |
| Cl3 | C24 | 1.730814 |
| S4 | C10 | 1.819291 |
| S4 | C11 | 1.752108 |
| N5 | C18 | 1.335853 |
| N5 | C9 | 1.437333 |
| N5 | N7 | 1.335816 |
| N6 | C11 | 1.260146 |
| N6 | C15 | 1.386300 |
| N7 | C25 | 1.305800 |
| N8 | C18 | 1.308796 |
| N8 | C25 | 1.348931 |
| C9 | H27 | 1.091651 |
| C9 | C11 | 1.515683 |
| C9 | H26 | 1.089606 |
| C10 | C12 | 1.498132 |
| C10 | H29 | 1.088209 |
| C10 | H28 | 1.091150 |
| C12 | C13 | 1.392626 |
| C12 | C14 | 1.390470 |
| C13 | H30 | 1.083234 |
| C13 | C16 | 1.385014 |
| C14 | H31 | 1.081322 |
| C14 | C17 | 1.387575 |
| C15 | C19 | 1.393983 |
| C15 | C20 | 1.393956 |
| C16 | C21 | 1.387248 |
| C16 | H32 | 1.081355 |
| C17 | H33 | 1.081402 |
| C17 | C21 | 1.384386 |
| C18 | H34 | 1.078468 |
| C19 | C22 | 1.384254 |
| C20 | C23 | 1.382496 |
| C20 | H35 | 1.082129 |
| C22 | C24 | 1.384490 |
| C22 | H36 | 1.081133 |
| C23 | C24 | 1.385222 |
| C23 | H37 | 1.081080 |
| C25 | H38 | 1.078355 |
Solvation input
| CPCM Dielectric | -0.03051548Eh |
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 | -2653.52880683 | Eh |
| Nuclear Repulsion | 2779.19178016 | Eh |
| Electronic Energy | -5432.72058699 | Eh |
| One Electron Energy | -9174.17448294 | Eh |
| Two Electron Energy | 3741.45389596 | Eh |
| Potential Energy | -5300.76765042 | Eh |
| Kinetic Energy | 2647.23884359 | Eh |
| Virial Ratio | 2.00237605 | |
| Dispersion correction | -0.025788204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.07336 | 6.25688 | -1.81648 |
| y | 14.87867 | -12.96208 | 1.91660 |
| z | -0.77214 | 0.87268 | 0.10054 |
| μ [Debye] | 6.71682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52880683 | Eh |
| Final Single Point Energy | -2653.55459503 | |
| CPCM Dielectric | -0.03051548 | Eh |
| Nuclear Repulsion | 2779.19178016 | Eh |
| Dispersion correction | -0.025788204 | Eh |
Report data
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