GENERAL INFO
| Title: | imibenconazole_trans_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436858 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.730876 |
| Cl2 | C21 | 1.727593 |
| Cl3 | C24 | 1.725073 |
| S4 | C11 | 1.747907 |
| S4 | C10 | 1.816263 |
| N5 | C18 | 1.342684 |
| N5 | N7 | 1.335018 |
| N5 | C9 | 1.433745 |
| N6 | C15 | 1.388523 |
| N6 | C11 | 1.258231 |
| N7 | C25 | 1.310073 |
| N8 | C18 | 1.305377 |
| N8 | C25 | 1.350557 |
| C9 | H26 | 1.091231 |
| C9 | H27 | 1.091382 |
| C9 | C11 | 1.518990 |
| C10 | H29 | 1.089359 |
| C10 | H28 | 1.091726 |
| C10 | C12 | 1.500142 |
| C12 | C13 | 1.390797 |
| C12 | C14 | 1.389245 |
| C13 | C16 | 1.383937 |
| C13 | H30 | 1.083374 |
| C14 | H31 | 1.081752 |
| C14 | C17 | 1.386204 |
| C15 | C19 | 1.394101 |
| C15 | C20 | 1.394313 |
| C16 | H32 | 1.080997 |
| C16 | C21 | 1.386461 |
| C17 | H33 | 1.081196 |
| C17 | C21 | 1.384623 |
| C18 | H34 | 1.079406 |
| C19 | C22 | 1.385578 |
| C20 | C23 | 1.380950 |
| C20 | H35 | 1.081732 |
| C22 | C24 | 1.383174 |
| C22 | H36 | 1.080803 |
| C23 | C24 | 1.386618 |
| C23 | H37 | 1.080649 |
| C25 | H38 | 1.078565 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51138499 | Eh |
| Nuclear Repulsion | 2775.36041559 | Eh |
| Electronic Energy | -5428.87180059 | Eh |
| One Electron Energy | -9166.40818891 | Eh |
| Two Electron Energy | 3737.53638832 | Eh |
| Potential Energy | -5300.74545301 | Eh |
| Kinetic Energy | 2647.23406802 | Eh |
| Virial Ratio | 2.00237127 | |
| Dispersion correction | -0.025340431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.90412 | 7.29298 | -0.61114 |
| y | 11.81052 | -10.88427 | 0.92625 |
| z | -1.34635 | 2.25509 | 0.90874 |
| μ [Debye] | 3.64573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51138499 | Eh |
| Final Single Point Energy | -2653.53672543 | |
| Nuclear Repulsion | 2775.36041559 | Eh |
| Dispersion correction | -0.025340431 | Eh |
Report data
This HTML file
