GENERAL INFO
| Title: | imibenconazole_trans_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208658 |
| 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 | 1.726295 |
| Cl2 | C21 | 1.727559 |
| Cl3 | C24 | 1.725202 |
| S4 | C10 | 1.818434 |
| S4 | C11 | 1.750840 |
| N5 | C9 | 1.433937 |
| N5 | C18 | 1.343201 |
| N5 | N7 | 1.336036 |
| N6 | C15 | 1.388438 |
| N6 | C11 | 1.260375 |
| N7 | C25 | 1.309334 |
| N8 | C25 | 1.350611 |
| N8 | C18 | 1.305189 |
| C9 | C11 | 1.513728 |
| C9 | H26 | 1.091597 |
| C9 | H27 | 1.090205 |
| C10 | C12 | 1.500222 |
| C10 | H29 | 1.092109 |
| C10 | H28 | 1.089050 |
| C12 | C13 | 1.390699 |
| C12 | C14 | 1.388882 |
| C13 | C16 | 1.384160 |
| C13 | H30 | 1.083357 |
| C14 | C17 | 1.385560 |
| C14 | H31 | 1.082012 |
| C15 | C19 | 1.396874 |
| C15 | C20 | 1.393659 |
| C16 | C21 | 1.386553 |
| C16 | H32 | 1.081173 |
| C17 | C21 | 1.383967 |
| C17 | H33 | 1.081043 |
| C18 | H34 | 1.079333 |
| C19 | C22 | 1.385816 |
| C20 | C23 | 1.382154 |
| C20 | H35 | 1.081723 |
| C22 | C24 | 1.383708 |
| C22 | H36 | 1.080753 |
| C23 | C24 | 1.386510 |
| C23 | H37 | 1.080812 |
| C25 | H38 | 1.078489 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51209167 | Eh |
| Nuclear Repulsion | 2748.68321982 | Eh |
| Electronic Energy | -5402.19531149 | Eh |
| One Electron Energy | -9112.81560762 | Eh |
| Two Electron Energy | 3710.62029613 | Eh |
| Potential Energy | -5300.75178226 | Eh |
| Kinetic Energy | 2647.23969059 | Eh |
| Virial Ratio | 2.00236941 | |
| Dispersion correction | -0.023583212 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.96505 | -3.12351 | -0.15846 |
| y | 20.25933 | -20.22635 | 0.03297 |
| z | -4.96484 | 4.63816 | -0.32667 |
| μ [Debye] | 0.92666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51209167 | Eh |
| Final Single Point Energy | -2653.53567488 | |
| Nuclear Repulsion | 2748.68321982 | Eh |
| Dispersion correction | -0.023583212 | Eh |
Report data
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