GENERAL INFO
| Title: | imibenconazole_cis_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436904 |
| 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 | 1.721779 |
| Cl2 | C21 | 1.732780 |
| Cl3 | C24 | 1.729841 |
| S4 | C11 | 1.763368 |
| S4 | C10 | 1.812566 |
| N5 | N7 | 1.336861 |
| N5 | C9 | 1.433006 |
| N5 | C18 | 1.331893 |
| N6 | C11 | 1.259366 |
| N6 | C15 | 1.380117 |
| N7 | C25 | 1.305682 |
| N8 | C18 | 1.309608 |
| N8 | C25 | 1.346317 |
| C9 | C11 | 1.517170 |
| C9 | H26 | 1.089485 |
| C9 | H27 | 1.091146 |
| C10 | C12 | 1.500851 |
| C10 | H29 | 1.093726 |
| C10 | H28 | 1.088425 |
| C12 | C13 | 1.390251 |
| C12 | C14 | 1.390925 |
| C13 | C16 | 1.385868 |
| C13 | H30 | 1.082685 |
| C14 | C17 | 1.385085 |
| C14 | H31 | 1.083174 |
| C15 | C20 | 1.393763 |
| C15 | C19 | 1.397626 |
| C16 | C21 | 1.384725 |
| C16 | H32 | 1.081172 |
| C17 | H33 | 1.081173 |
| C17 | C21 | 1.384606 |
| C18 | H34 | 1.077515 |
| C19 | C22 | 1.382063 |
| C20 | C23 | 1.384668 |
| C20 | H35 | 1.082556 |
| C22 | C24 | 1.385437 |
| C22 | H36 | 1.080910 |
| C23 | H37 | 1.080858 |
| C23 | C24 | 1.384915 |
| C25 | H38 | 1.078441 |
Solvation input
| CPCM Dielectric | -0.03301881Eh |
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 | -2653.52747079 | Eh |
| Nuclear Repulsion | 2818.83366005 | Eh |
| Electronic Energy | -5472.36113084 | Eh |
| One Electron Energy | -9252.84607806 | Eh |
| Two Electron Energy | 3780.48494722 | Eh |
| Potential Energy | -5300.78401505 | Eh |
| Kinetic Energy | 2647.25654426 | Eh |
| Virial Ratio | 2.00236884 | |
| Dispersion correction | -0.026773185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.22603 | 4.04687 | 1.82083 |
| y | -19.16889 | 18.14533 | -1.02356 |
| z | -6.84411 | 4.90497 | -1.93914 |
| μ [Debye] | 7.24450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52747079 | Eh |
| Final Single Point Energy | -2653.55424398 | |
| CPCM Dielectric | -0.03301881 | Eh |
| Nuclear Repulsion | 2818.83366005 | Eh |
| Dispersion correction | -0.026773185 | Eh |
Report data
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