GENERAL INFO
| Title: | imibenconazole_trans_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208654 |
| 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 | 1.731038 |
| Cl2 | C21 | 1.727938 |
| Cl3 | C24 | 1.725193 |
| S4 | C10 | 1.816615 |
| S4 | C11 | 1.747783 |
| N5 | C9 | 1.433579 |
| N5 | C18 | 1.342616 |
| N5 | N7 | 1.335121 |
| N6 | C15 | 1.387822 |
| N6 | C11 | 1.257850 |
| N7 | C25 | 1.310036 |
| N8 | C25 | 1.350645 |
| N8 | C18 | 1.305455 |
| C9 | C11 | 1.518759 |
| C9 | H27 | 1.091472 |
| C9 | H26 | 1.091232 |
| C10 | C12 | 1.500490 |
| C10 | H28 | 1.091898 |
| C10 | H29 | 1.089460 |
| C12 | C14 | 1.390575 |
| C12 | C13 | 1.389281 |
| C13 | C16 | 1.386014 |
| C13 | H30 | 1.081974 |
| C14 | C17 | 1.384157 |
| C14 | H31 | 1.083340 |
| C15 | C20 | 1.394619 |
| C15 | C19 | 1.394086 |
| C16 | C21 | 1.384856 |
| C16 | H32 | 1.081229 |
| C17 | C21 | 1.386367 |
| C17 | H33 | 1.081039 |
| C18 | H34 | 1.079387 |
| C19 | C22 | 1.385441 |
| C20 | C23 | 1.380963 |
| C20 | H35 | 1.081680 |
| C22 | C24 | 1.383092 |
| C22 | H36 | 1.080769 |
| C23 | C24 | 1.386505 |
| C23 | H37 | 1.080651 |
| C25 | H38 | 1.078554 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51122104 | Eh |
| Nuclear Repulsion | 2782.15100681 | Eh |
| Electronic Energy | -5435.66222785 | Eh |
| One Electron Energy | -9180.01047521 | Eh |
| Two Electron Energy | 3744.34824737 | Eh |
| Potential Energy | -5300.74453966 | Eh |
| Kinetic Energy | 2647.23331862 | Eh |
| Virial Ratio | 2.00237150 | |
| Dispersion correction | -0.025501576 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.61970 | 7.00318 | -0.61652 |
| y | 11.99425 | -10.91733 | 1.07692 |
| z | -3.04182 | 3.80295 | 0.76113 |
| μ [Debye] | 3.70018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51122104 | Eh |
| Final Single Point Energy | -2653.53672262 | |
| Nuclear Repulsion | 2782.15100681 | Eh |
| Dispersion correction | -0.025501576 | Eh |
Report data
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