GENERAL INFO
| Title: | imibenconazole_trans_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208642 |
| 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 | 1.728205 |
| Cl2 | C21 | 1.726677 |
| Cl3 | C24 | 1.726559 |
| S4 | C10 | 1.816584 |
| S4 | C11 | 1.749242 |
| N5 | C9 | 1.437860 |
| N5 | C18 | 1.342487 |
| N5 | N7 | 1.335869 |
| N6 | C15 | 1.392904 |
| N6 | C11 | 1.259484 |
| N7 | C25 | 1.309311 |
| N8 | C25 | 1.351259 |
| N8 | C18 | 1.306352 |
| C9 | C11 | 1.519215 |
| C9 | H26 | 1.092125 |
| C9 | H27 | 1.090034 |
| C10 | C12 | 1.499953 |
| C10 | H28 | 1.091617 |
| C10 | H29 | 1.089366 |
| C12 | C14 | 1.391377 |
| C12 | C13 | 1.389588 |
| C13 | C16 | 1.386431 |
| C13 | H30 | 1.081734 |
| C14 | C17 | 1.384167 |
| C14 | H31 | 1.083627 |
| C15 | C19 | 1.393267 |
| C15 | C20 | 1.393025 |
| C16 | C21 | 1.384830 |
| C16 | H32 | 1.081269 |
| C17 | C21 | 1.386966 |
| C17 | H33 | 1.081144 |
| C18 | H34 | 1.080121 |
| C19 | C22 | 1.384658 |
| C20 | C23 | 1.381438 |
| C20 | H35 | 1.082039 |
| C22 | C24 | 1.382709 |
| C22 | H36 | 1.080532 |
| C23 | C24 | 1.386248 |
| C23 | H37 | 1.080694 |
| C25 | H38 | 1.078291 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51027963 | Eh |
| Nuclear Repulsion | 2777.44283820 | Eh |
| Electronic Energy | -5430.95311783 | Eh |
| One Electron Energy | -9170.39968487 | Eh |
| Two Electron Energy | 3739.44656704 | Eh |
| Potential Energy | -5300.73961722 | Eh |
| Kinetic Energy | 2647.22933759 | Eh |
| Virial Ratio | 2.00237265 | |
| Dispersion correction | -0.025534195 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.19228 | 8.11378 | -1.07849 |
| y | 11.14478 | -10.07647 | 1.06831 |
| z | -3.96540 | 4.40503 | 0.43963 |
| μ [Debye] | 4.01709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51027963 | Eh |
| Final Single Point Energy | -2653.53581383 | |
| Nuclear Repulsion | 2777.4428382 | Eh |
| Dispersion correction | -0.025534195 | Eh |
Report data
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