GENERAL INFO
| Title: | imibenconazole_cis_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436962 |
| 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 | 1.724036 |
| Cl2 | C21 | 1.733580 |
| Cl3 | C24 | 1.730476 |
| S4 | C10 | 1.809184 |
| S4 | C11 | 1.762909 |
| N5 | C9 | 1.430676 |
| N5 | C18 | 1.334249 |
| N5 | N7 | 1.334661 |
| N6 | C15 | 1.378453 |
| N6 | C11 | 1.255093 |
| N7 | C25 | 1.306803 |
| N8 | C18 | 1.309655 |
| N8 | C25 | 1.348386 |
| C9 | H27 | 1.089944 |
| C9 | H26 | 1.090863 |
| C9 | C11 | 1.522583 |
| C10 | C12 | 1.501681 |
| C10 | H28 | 1.094385 |
| C10 | H29 | 1.088703 |
| C12 | C14 | 1.392688 |
| C12 | C13 | 1.388092 |
| C13 | C16 | 1.386963 |
| C13 | H30 | 1.082631 |
| C14 | H31 | 1.082955 |
| C14 | C17 | 1.383712 |
| C15 | C20 | 1.392611 |
| C15 | C19 | 1.398213 |
| C16 | H32 | 1.081172 |
| C16 | C21 | 1.383587 |
| C17 | H33 | 1.081570 |
| C17 | C21 | 1.385779 |
| C18 | H34 | 1.078246 |
| C19 | C22 | 1.381452 |
| C20 | C23 | 1.384984 |
| C20 | H35 | 1.082680 |
| C22 | H36 | 1.080983 |
| C22 | C24 | 1.385178 |
| C23 | H37 | 1.081316 |
| C23 | C24 | 1.384192 |
| C25 | H38 | 1.078924 |
Solvation input
| CPCM Dielectric | -0.02939899Eh |
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 | -2653.53653576 | Eh |
| Nuclear Repulsion | 2843.93350374 | Eh |
| Electronic Energy | -5497.47003950 | Eh |
| One Electron Energy | -9303.24722326 | Eh |
| Two Electron Energy | 3805.77718377 | Eh |
| Potential Energy | -5300.77562884 | Eh |
| Kinetic Energy | 2647.23909308 | Eh |
| Virial Ratio | 2.00237887 | |
| Dispersion correction | -0.028020053 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.41470 | 3.50954 | 2.09484 |
| y | -18.68916 | 17.59950 | -1.08967 |
| z | 10.56000 | -9.29989 | 1.26011 |
| μ [Debye] | 6.80311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53653576 | Eh |
| Final Single Point Energy | -2653.56455581 | |
| CPCM Dielectric | -0.02939899 | Eh |
| Nuclear Repulsion | 2843.93350374 | Eh |
| Dispersion correction | -0.028020053 | Eh |
Report data
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