GENERAL INFO
| Title: | imibenconazole_trans_CONF113_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208687 |
| 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 | 1.727021 |
| Cl2 | C21 | 1.727628 |
| Cl3 | C24 | 1.724773 |
| S4 | C10 | 1.815695 |
| S4 | C11 | 1.753239 |
| N5 | C9 | 1.438270 |
| N5 | C18 | 1.341878 |
| N5 | N7 | 1.335446 |
| N6 | C15 | 1.388826 |
| N6 | C11 | 1.260781 |
| N7 | C25 | 1.310005 |
| N8 | C25 | 1.350745 |
| N8 | C18 | 1.307216 |
| C9 | C11 | 1.516528 |
| C9 | H27 | 1.090166 |
| C9 | H26 | 1.089508 |
| C10 | C12 | 1.502179 |
| C10 | H28 | 1.092456 |
| C10 | H29 | 1.089011 |
| C12 | C13 | 1.391320 |
| C12 | C14 | 1.389452 |
| C13 | C16 | 1.385291 |
| C13 | H30 | 1.083054 |
| C14 | C17 | 1.386313 |
| C14 | H31 | 1.082566 |
| C15 | C19 | 1.395619 |
| C15 | C20 | 1.394783 |
| C16 | C21 | 1.386751 |
| C16 | H32 | 1.081201 |
| C17 | C21 | 1.385425 |
| C17 | H33 | 1.081377 |
| C18 | H34 | 1.080098 |
| C19 | C22 | 1.385990 |
| C20 | C23 | 1.382004 |
| C20 | H35 | 1.082789 |
| C22 | C24 | 1.383795 |
| C22 | H36 | 1.080762 |
| C23 | C24 | 1.386811 |
| C23 | H37 | 1.080879 |
| C25 | H38 | 1.078600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51058979 | Eh |
| Nuclear Repulsion | 2761.44716424 | Eh |
| Electronic Energy | -5414.95775403 | Eh |
| One Electron Energy | -9137.85603087 | Eh |
| Two Electron Energy | 3722.89827684 | Eh |
| Potential Energy | -5300.73777685 | Eh |
| Kinetic Energy | 2647.22718706 | Eh |
| Virial Ratio | 2.00237358 | |
| Dispersion correction | -0.024935474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.27995 | 7.86480 | -0.41515 |
| y | 14.94381 | -15.24718 | -0.30337 |
| z | -0.54669 | 1.23314 | 0.68645 |
| μ [Debye] | 2.18002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51058979 | Eh |
| Final Single Point Energy | -2653.53552526 | |
| Nuclear Repulsion | 2761.44716424 | Eh |
| Dispersion correction | -0.024935474 | Eh |
Report data
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