GENERAL INFO
| Title: | imibenconazole_trans_CONF98_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208622 |
| 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 | 1.724865 |
| Cl2 | C21 | 1.726857 |
| Cl3 | C24 | 1.725818 |
| S4 | C10 | 1.820658 |
| S4 | C11 | 1.760023 |
| N5 | C9 | 1.442836 |
| N5 | C18 | 1.340868 |
| N5 | N7 | 1.338236 |
| N6 | C15 | 1.394059 |
| N6 | C11 | 1.264696 |
| N7 | C25 | 1.311550 |
| N8 | C25 | 1.347774 |
| N8 | C18 | 1.308076 |
| C9 | C11 | 1.508452 |
| C9 | H26 | 1.089720 |
| C9 | H27 | 1.087071 |
| C10 | C12 | 1.501683 |
| C10 | H29 | 1.092918 |
| C10 | H28 | 1.088869 |
| C12 | C14 | 1.391706 |
| C12 | C13 | 1.391043 |
| C13 | C16 | 1.387244 |
| C13 | H30 | 1.083747 |
| C14 | C17 | 1.383683 |
| C14 | H31 | 1.083057 |
| C15 | C19 | 1.393973 |
| C15 | C20 | 1.391770 |
| C16 | C21 | 1.383986 |
| C16 | H32 | 1.081131 |
| C17 | C21 | 1.387547 |
| C17 | H33 | 1.081174 |
| C18 | H34 | 1.079208 |
| C19 | C22 | 1.384977 |
| C20 | C23 | 1.382453 |
| C20 | H35 | 1.081664 |
| C22 | C24 | 1.383974 |
| C22 | H36 | 1.080672 |
| C23 | C24 | 1.385892 |
| C23 | H37 | 1.080736 |
| C25 | H38 | 1.078595 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51261903 | Eh |
| Nuclear Repulsion | 2670.26189687 | Eh |
| Electronic Energy | -5323.77451590 | Eh |
| One Electron Energy | -8955.54861175 | Eh |
| Two Electron Energy | 3631.77409586 | Eh |
| Potential Energy | -5300.73330201 | Eh |
| Kinetic Energy | 2647.22068298 | Eh |
| Virial Ratio | 2.00237681 | |
| Dispersion correction | -0.022227395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.57018 | 9.66020 | -0.90998 |
| y | 12.06345 | -12.32581 | -0.26236 |
| z | 4.91270 | -5.09894 | -0.18624 |
| μ [Debye] | 2.45331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51261903 | Eh |
| Final Single Point Energy | -2653.53484642 | |
| Nuclear Repulsion | 2670.26189687 | Eh |
| Dispersion correction | -0.022227395 | Eh |
Report data
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