GENERAL INFO
| Title: | imibenconazole_trans_CONF94_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436837 |
| 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 | 1.728566 |
| Cl2 | C21 | 1.727754 |
| Cl3 | C24 | 1.725075 |
| S4 | C11 | 1.749609 |
| S4 | C10 | 1.817369 |
| N5 | C9 | 1.435215 |
| N5 | C18 | 1.343036 |
| N5 | N7 | 1.337228 |
| N6 | C15 | 1.388851 |
| N6 | C11 | 1.261134 |
| N7 | C25 | 1.308993 |
| N8 | C18 | 1.305367 |
| N8 | C25 | 1.350452 |
| C9 | H27 | 1.090454 |
| C9 | H26 | 1.089451 |
| C9 | C11 | 1.515689 |
| C10 | H29 | 1.089190 |
| C10 | H28 | 1.091960 |
| C10 | C12 | 1.500321 |
| C12 | C14 | 1.391213 |
| C12 | C13 | 1.389374 |
| C13 | H30 | 1.081918 |
| C13 | C16 | 1.386666 |
| C14 | C17 | 1.384250 |
| C14 | H31 | 1.083291 |
| C15 | C19 | 1.395383 |
| C15 | C20 | 1.393792 |
| C16 | H32 | 1.081244 |
| C16 | C21 | 1.384759 |
| C17 | H33 | 1.081040 |
| C17 | C21 | 1.386656 |
| C18 | H34 | 1.079018 |
| C19 | C22 | 1.385271 |
| C20 | H35 | 1.082313 |
| C20 | C23 | 1.382470 |
| C22 | C24 | 1.383996 |
| C22 | H36 | 1.080701 |
| C23 | C24 | 1.386319 |
| C23 | H37 | 1.080776 |
| C25 | H38 | 1.078279 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51221474 | Eh |
| Nuclear Repulsion | 2688.20655208 | Eh |
| Electronic Energy | -5341.71876682 | Eh |
| One Electron Energy | -8991.38005607 | Eh |
| Two Electron Energy | 3649.66128925 | Eh |
| Potential Energy | -5300.74791229 | Eh |
| Kinetic Energy | 2647.23569755 | Eh |
| Virial Ratio | 2.00237097 | |
| Dispersion correction | -0.022344661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.39387 | 4.95950 | -0.43436 |
| y | 15.37309 | -15.79359 | -0.42051 |
| z | -0.17204 | 0.20979 | 0.03774 |
| μ [Debye] | 1.53967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51221474 | Eh |
| Final Single Point Energy | -2653.5345594 | |
| Nuclear Repulsion | 2688.20655208 | Eh |
| Dispersion correction | -0.022344661 | Eh |
Report data
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