GENERAL INFO
| Title: | imibenconazole_trans_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208644 |
| 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 | 1.730841 |
| Cl2 | C21 | 1.726275 |
| Cl3 | C24 | 1.725043 |
| S4 | C10 | 1.818058 |
| S4 | C11 | 1.744124 |
| N5 | C9 | 1.434275 |
| N5 | C18 | 1.342491 |
| N5 | N7 | 1.334944 |
| N6 | C15 | 1.389904 |
| N6 | C11 | 1.261248 |
| N7 | C25 | 1.310455 |
| N8 | C25 | 1.350083 |
| N8 | C18 | 1.305704 |
| C9 | C11 | 1.519634 |
| C9 | H26 | 1.091483 |
| C9 | H27 | 1.091415 |
| C10 | C12 | 1.497613 |
| C10 | H28 | 1.089657 |
| C10 | H29 | 1.089553 |
| C12 | C14 | 1.390962 |
| C12 | C13 | 1.389609 |
| C13 | C16 | 1.385540 |
| C13 | H30 | 1.083056 |
| C14 | C17 | 1.384213 |
| C14 | H31 | 1.083245 |
| C15 | C19 | 1.394724 |
| C15 | C20 | 1.393989 |
| C16 | C21 | 1.385401 |
| C16 | H32 | 1.081051 |
| C17 | C21 | 1.386383 |
| C17 | H33 | 1.081057 |
| C18 | H34 | 1.079346 |
| C19 | C22 | 1.385767 |
| C20 | C23 | 1.380704 |
| C20 | H35 | 1.081229 |
| C22 | C24 | 1.383087 |
| C22 | H36 | 1.080835 |
| C23 | C24 | 1.386488 |
| C23 | H37 | 1.080607 |
| C25 | H38 | 1.078666 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51266582 | Eh |
| Nuclear Repulsion | 2625.42792989 | Eh |
| Electronic Energy | -5278.94059570 | Eh |
| One Electron Energy | -8866.19501271 | Eh |
| Two Electron Energy | 3587.25441701 | Eh |
| Potential Energy | -5300.73891728 | Eh |
| Kinetic Energy | 2647.22625146 | Eh |
| Virial Ratio | 2.00237472 | |
| Dispersion correction | -0.022576029 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.58385 | 2.09669 | -0.48716 |
| y | 6.44133 | -6.38886 | 0.05247 |
| z | -6.13590 | 6.48178 | 0.34588 |
| μ [Debye] | 1.52447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51266582 | Eh |
| Final Single Point Energy | -2653.53524184 | |
| Nuclear Repulsion | 2625.42792989 | Eh |
| Dispersion correction | -0.022576029 | Eh |
Report data
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