GENERAL INFO
| Title: | imibenconazole_trans_CONF15_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208678 |
| 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 | 1.722909 |
| Cl2 | C21 | 1.728861 |
| Cl3 | C24 | 1.726251 |
| S4 | C10 | 1.823916 |
| S4 | C11 | 1.761718 |
| N5 | C9 | 1.439150 |
| N5 | C18 | 1.341294 |
| N5 | N7 | 1.336089 |
| N6 | C15 | 1.389686 |
| N6 | C11 | 1.257349 |
| N7 | C25 | 1.309255 |
| N8 | C25 | 1.349667 |
| N8 | C18 | 1.306759 |
| C9 | C11 | 1.516865 |
| C9 | H27 | 1.091754 |
| C9 | H26 | 1.089465 |
| C10 | C12 | 1.497780 |
| C10 | H29 | 1.091264 |
| C10 | H28 | 1.088457 |
| C12 | C14 | 1.392008 |
| C12 | C13 | 1.388960 |
| C13 | C16 | 1.387437 |
| C13 | H30 | 1.082142 |
| C14 | C17 | 1.382116 |
| C14 | H31 | 1.083169 |
| C15 | C19 | 1.396537 |
| C15 | C20 | 1.393774 |
| C16 | C21 | 1.383426 |
| C16 | H32 | 1.081116 |
| C17 | C21 | 1.387043 |
| C17 | H33 | 1.081133 |
| C18 | H34 | 1.079224 |
| C19 | C22 | 1.383506 |
| C20 | C23 | 1.384724 |
| C20 | H35 | 1.082306 |
| C22 | C24 | 1.385521 |
| C22 | H36 | 1.080642 |
| C23 | C24 | 1.384634 |
| C23 | H37 | 1.080898 |
| C25 | H38 | 1.078621 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51009289 | Eh |
| Nuclear Repulsion | 2787.77344815 | Eh |
| Electronic Energy | -5441.28354103 | Eh |
| One Electron Energy | -9191.29833209 | Eh |
| Two Electron Energy | 3750.01479106 | Eh |
| Potential Energy | -5300.74465861 | Eh |
| Kinetic Energy | 2647.23456572 | Eh |
| Virial Ratio | 2.00237060 | |
| Dispersion correction | -0.026256606 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.83683 | 7.95994 | 0.12311 |
| y | 15.03570 | -14.07049 | 0.96522 |
| z | 7.07648 | -7.54309 | -0.46661 |
| μ [Debye] | 2.74293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51009289 | Eh |
| Final Single Point Energy | -2653.53634949 | |
| Nuclear Repulsion | 2787.77344815 | Eh |
| Dispersion correction | -0.026256606 | Eh |
Report data
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