GENERAL INFO
| Title: | imibenconazole_trans_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208628 |
| 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 | 1.723772 |
| Cl2 | C21 | 1.727344 |
| Cl3 | C24 | 1.727087 |
| S4 | C10 | 1.819346 |
| S4 | C11 | 1.755300 |
| N5 | C9 | 1.433855 |
| N5 | C18 | 1.343278 |
| N5 | N7 | 1.337621 |
| N6 | C15 | 1.389845 |
| N6 | C11 | 1.256639 |
| N7 | C25 | 1.308691 |
| N8 | C25 | 1.351489 |
| N8 | C18 | 1.305457 |
| C9 | C11 | 1.518506 |
| C9 | H27 | 1.092971 |
| C9 | H26 | 1.090351 |
| C10 | C12 | 1.499727 |
| C10 | H28 | 1.091738 |
| C10 | H29 | 1.088868 |
| C12 | C14 | 1.391700 |
| C12 | C13 | 1.389511 |
| C13 | C16 | 1.386574 |
| C13 | H30 | 1.081834 |
| C14 | C17 | 1.384177 |
| C14 | H31 | 1.083497 |
| C15 | C19 | 1.393228 |
| C15 | C20 | 1.392209 |
| C16 | C21 | 1.384731 |
| C16 | H32 | 1.081118 |
| C17 | C21 | 1.387217 |
| C17 | H33 | 1.081263 |
| C18 | H34 | 1.079176 |
| C19 | C22 | 1.383729 |
| C20 | C23 | 1.382390 |
| C20 | H35 | 1.082134 |
| C22 | C24 | 1.384785 |
| C22 | H36 | 1.080512 |
| C23 | C24 | 1.384857 |
| C23 | H37 | 1.080712 |
| C25 | H38 | 1.078331 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50872626 | Eh |
| Nuclear Repulsion | 2788.28234711 | Eh |
| Electronic Energy | -5441.79107337 | Eh |
| One Electron Energy | -9192.25606688 | Eh |
| Two Electron Energy | 3750.46499351 | Eh |
| Potential Energy | -5300.74252568 | Eh |
| Kinetic Energy | 2647.23379942 | Eh |
| Virial Ratio | 2.00237037 | |
| Dispersion correction | -0.026033654 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.46343 | 6.24078 | -1.22265 |
| y | 14.62524 | -13.43588 | 1.18936 |
| z | -3.56330 | 3.34334 | -0.21996 |
| μ [Debye] | 4.37147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50872626 | Eh |
| Final Single Point Energy | -2653.53475992 | |
| Nuclear Repulsion | 2788.28234711 | Eh |
| Dispersion correction | -0.026033654 | Eh |
Report data
This HTML file
