GENERAL INFO
| Title: | imibenconazole_trans_CONF86_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208631 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.728606 |
| Cl2 | C21 | 1.728162 |
| Cl3 | C24 | 1.725534 |
| S4 | C10 | 1.814635 |
| S4 | C11 | 1.751292 |
| N5 | C9 | 1.432927 |
| N5 | C18 | 1.343499 |
| N5 | N7 | 1.335318 |
| N6 | C15 | 1.388058 |
| N6 | C11 | 1.259694 |
| N7 | C25 | 1.309219 |
| N8 | C25 | 1.350827 |
| N8 | C18 | 1.305186 |
| C9 | C11 | 1.515434 |
| C9 | H26 | 1.091770 |
| C9 | H27 | 1.090463 |
| C10 | C12 | 1.501770 |
| C10 | H28 | 1.092195 |
| C10 | H29 | 1.089313 |
| C12 | C14 | 1.390366 |
| C12 | C13 | 1.389238 |
| C13 | C16 | 1.385865 |
| C13 | H30 | 1.082253 |
| C14 | C17 | 1.384794 |
| C14 | H31 | 1.082942 |
| C15 | C20 | 1.395015 |
| C15 | C19 | 1.394702 |
| C16 | C21 | 1.385089 |
| C16 | H32 | 1.081197 |
| C17 | C21 | 1.386199 |
| C17 | H33 | 1.081068 |
| C18 | H34 | 1.079521 |
| C19 | C22 | 1.386104 |
| C20 | C23 | 1.381569 |
| C20 | H35 | 1.082198 |
| C22 | C24 | 1.383386 |
| C22 | H36 | 1.080735 |
| C23 | C24 | 1.386997 |
| C23 | H37 | 1.080814 |
| C25 | H38 | 1.078502 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51263091 | Eh |
| Nuclear Repulsion | 2707.02978973 | Eh |
| Electronic Energy | -5360.54242063 | Eh |
| One Electron Energy | -9029.41300594 | Eh |
| Two Electron Energy | 3668.87058531 | Eh |
| Potential Energy | -5300.74351236 | Eh |
| Kinetic Energy | 2647.23088145 | Eh |
| Virial Ratio | 2.00237295 | |
| Dispersion correction | -0.022407228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.32921 | 5.22313 | -0.10608 |
| y | 16.44991 | -16.49852 | -0.04861 |
| z | 0.58778 | 0.28576 | 0.87354 |
| μ [Debye] | 2.24010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51263091 | Eh |
| Final Single Point Energy | -2653.53503813 | |
| Nuclear Repulsion | 2707.02978973 | Eh |
| Dispersion correction | -0.022407228 | Eh |
Report data
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