GENERAL INFO
| Title: | imibenconazole_trans_CONF80_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208633 |
| 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 | 1.728720 |
| Cl2 | C21 | 1.728314 |
| Cl3 | C24 | 1.725562 |
| S4 | C10 | 1.814149 |
| S4 | C11 | 1.752283 |
| N5 | C9 | 1.433768 |
| N5 | C18 | 1.342712 |
| N5 | N7 | 1.335028 |
| N6 | C15 | 1.387395 |
| N6 | C11 | 1.259063 |
| N7 | C25 | 1.309717 |
| N8 | C25 | 1.350398 |
| N8 | C18 | 1.305642 |
| C9 | C11 | 1.515172 |
| C9 | H26 | 1.091591 |
| C9 | H27 | 1.090491 |
| C10 | C12 | 1.503046 |
| C10 | H28 | 1.092508 |
| C10 | H29 | 1.089282 |
| C12 | C13 | 1.390056 |
| C12 | C14 | 1.389315 |
| C13 | C16 | 1.384926 |
| C13 | H30 | 1.082714 |
| C14 | C17 | 1.385650 |
| C14 | H31 | 1.082582 |
| C15 | C20 | 1.395101 |
| C15 | C19 | 1.394723 |
| C16 | C21 | 1.385973 |
| C16 | H32 | 1.081029 |
| C17 | C21 | 1.385263 |
| C17 | H33 | 1.081211 |
| C18 | H34 | 1.079487 |
| C19 | C22 | 1.386081 |
| C20 | C23 | 1.381467 |
| C20 | H35 | 1.082289 |
| C22 | C24 | 1.383299 |
| C22 | H36 | 1.080682 |
| C23 | C24 | 1.387158 |
| C23 | H37 | 1.080814 |
| C25 | H38 | 1.078557 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51174366 | Eh |
| Nuclear Repulsion | 2726.17839630 | Eh |
| Electronic Energy | -5379.69013995 | Eh |
| One Electron Energy | -9067.77889091 | Eh |
| Two Electron Energy | 3688.08875095 | Eh |
| Potential Energy | -5300.74371276 | Eh |
| Kinetic Energy | 2647.23196910 | Eh |
| Virial Ratio | 2.00237220 | |
| Dispersion correction | -0.023048774 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.75615 | 6.65955 | -0.09661 |
| y | 16.10069 | -16.17743 | -0.07674 |
| z | 2.54748 | -1.62576 | 0.92172 |
| μ [Debye] | 2.36371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51174366 | Eh |
| Final Single Point Energy | -2653.53479243 | |
| Nuclear Repulsion | 2726.1783963 | Eh |
| Dispersion correction | -0.023048774 | Eh |
Report data
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