GENERAL INFO
| Title: | imibenconazole_trans_CONF40_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208653 |
| 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 | 1.724224 |
| Cl2 | C21 | 1.727719 |
| Cl3 | C24 | 1.724883 |
| S4 | C10 | 1.818056 |
| S4 | C11 | 1.749601 |
| N5 | C9 | 1.436220 |
| N5 | C18 | 1.343460 |
| N5 | N7 | 1.337314 |
| N6 | C15 | 1.387586 |
| N6 | C11 | 1.261848 |
| N7 | C25 | 1.309012 |
| N8 | C25 | 1.351024 |
| N8 | C18 | 1.305063 |
| C9 | C11 | 1.514364 |
| C9 | H27 | 1.091437 |
| C9 | H26 | 1.090472 |
| C10 | C12 | 1.500915 |
| C10 | H29 | 1.092199 |
| C10 | H28 | 1.089006 |
| C12 | C14 | 1.390508 |
| C12 | C13 | 1.388828 |
| C13 | C16 | 1.385356 |
| C13 | H30 | 1.082109 |
| C14 | C17 | 1.384289 |
| C14 | H31 | 1.083224 |
| C15 | C19 | 1.397610 |
| C15 | C20 | 1.394078 |
| C16 | C21 | 1.384051 |
| C16 | H32 | 1.080976 |
| C17 | C21 | 1.386228 |
| C17 | H33 | 1.081129 |
| C18 | H34 | 1.079478 |
| C19 | C22 | 1.385942 |
| C20 | C23 | 1.382310 |
| C20 | H35 | 1.081930 |
| C22 | C24 | 1.383874 |
| C22 | H36 | 1.080830 |
| C23 | C24 | 1.386362 |
| C23 | H37 | 1.080830 |
| C25 | H38 | 1.078342 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51026912 | Eh |
| Nuclear Repulsion | 2752.04843671 | Eh |
| Electronic Energy | -5405.55870582 | Eh |
| One Electron Energy | -9119.51968762 | Eh |
| Two Electron Energy | 3713.96098179 | Eh |
| Potential Energy | -5300.74990293 | Eh |
| Kinetic Energy | 2647.23963381 | Eh |
| Virial Ratio | 2.00236874 | |
| Dispersion correction | -0.023682380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.20613 | -3.03591 | 0.17022 |
| y | 20.42214 | -20.40601 | 0.01612 |
| z | -5.59440 | 4.66597 | -0.92843 |
| μ [Debye] | 2.39956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51026912 | Eh |
| Final Single Point Energy | -2653.5339515 | |
| Nuclear Repulsion | 2752.04843671 | Eh |
| Dispersion correction | -0.023682380 | Eh |
Report data
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