GENERAL INFO
| Title: | imibenconazole_trans_CONF63_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208646 |
| 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 | 1.731281 |
| Cl2 | C21 | 1.727008 |
| Cl3 | C24 | 1.725291 |
| S4 | C10 | 1.819122 |
| S4 | C11 | 1.743350 |
| N5 | C9 | 1.434667 |
| N5 | C18 | 1.342424 |
| N5 | N7 | 1.334984 |
| N6 | C15 | 1.389782 |
| N6 | C11 | 1.261399 |
| N7 | C25 | 1.310342 |
| N8 | C25 | 1.350044 |
| N8 | C18 | 1.305724 |
| C9 | C11 | 1.520108 |
| C9 | H26 | 1.091438 |
| C9 | H27 | 1.091357 |
| C10 | C12 | 1.497749 |
| C10 | H28 | 1.089621 |
| C10 | H29 | 1.089583 |
| C12 | C13 | 1.391244 |
| C12 | C14 | 1.389512 |
| C13 | C16 | 1.384058 |
| C13 | H30 | 1.083245 |
| C14 | C17 | 1.385872 |
| C14 | H31 | 1.083067 |
| C15 | C19 | 1.394706 |
| C15 | C20 | 1.394139 |
| C16 | C21 | 1.386493 |
| C16 | H32 | 1.081064 |
| C17 | C21 | 1.385163 |
| C17 | H33 | 1.081056 |
| C18 | H34 | 1.079358 |
| C19 | C22 | 1.385794 |
| C20 | C23 | 1.380690 |
| C20 | H35 | 1.081220 |
| C22 | C24 | 1.383125 |
| C22 | H36 | 1.080851 |
| C23 | C24 | 1.386476 |
| C23 | H37 | 1.080561 |
| C25 | H38 | 1.078650 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51261322 | Eh |
| Nuclear Repulsion | 2625.35356021 | Eh |
| Electronic Energy | -5278.86617343 | Eh |
| One Electron Energy | -8866.04593242 | Eh |
| Two Electron Energy | 3587.17975899 | Eh |
| Potential Energy | -5300.73539792 | Eh |
| Kinetic Energy | 2647.22278470 | Eh |
| Virial Ratio | 2.00237601 | |
| Dispersion correction | -0.022565635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.94360 | 2.47300 | -0.47060 |
| y | 6.49252 | -6.47875 | 0.01378 |
| z | -5.48890 | 5.87942 | 0.39052 |
| μ [Debye] | 1.55478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51261322 | Eh |
| Final Single Point Energy | -2653.53517885 | |
| Nuclear Repulsion | 2625.35356021 | Eh |
| Dispersion correction | -0.022565635 | Eh |
Report data
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