GENERAL INFO
| Title: | imibenconazole_trans_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208677 |
| 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 | 1.722779 |
| Cl2 | C21 | 1.728698 |
| Cl3 | C24 | 1.726140 |
| S4 | C10 | 1.823255 |
| S4 | C11 | 1.760852 |
| N5 | C9 | 1.439160 |
| N5 | C18 | 1.341042 |
| N5 | N7 | 1.335833 |
| N6 | C15 | 1.389176 |
| N6 | C11 | 1.257307 |
| N7 | C25 | 1.309419 |
| N8 | C25 | 1.349088 |
| N8 | C18 | 1.306849 |
| C9 | C11 | 1.516705 |
| C9 | H26 | 1.091784 |
| C9 | H27 | 1.089524 |
| C10 | C12 | 1.498075 |
| C10 | H28 | 1.091346 |
| C10 | H29 | 1.088491 |
| C12 | C14 | 1.391907 |
| C12 | C13 | 1.388933 |
| C13 | C16 | 1.387430 |
| C13 | H30 | 1.082105 |
| C14 | C17 | 1.382113 |
| C14 | H31 | 1.083166 |
| C15 | C19 | 1.396403 |
| C15 | C20 | 1.393836 |
| C16 | C21 | 1.383449 |
| C16 | H32 | 1.081094 |
| C17 | C21 | 1.387089 |
| C17 | H33 | 1.081094 |
| C18 | H34 | 1.079112 |
| C19 | C22 | 1.383473 |
| C20 | C23 | 1.384661 |
| C20 | H35 | 1.082381 |
| C22 | C24 | 1.385540 |
| C22 | H36 | 1.080604 |
| C23 | C24 | 1.384618 |
| C23 | H37 | 1.080893 |
| C25 | H38 | 1.078574 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51032824 | Eh |
| Nuclear Repulsion | 2784.13155220 | Eh |
| Electronic Energy | -5437.64188044 | Eh |
| One Electron Energy | -9184.01993837 | Eh |
| Two Electron Energy | 3746.37805793 | Eh |
| Potential Energy | -5300.74762360 | Eh |
| Kinetic Energy | 2647.23729536 | Eh |
| Virial Ratio | 2.00236965 | |
| Dispersion correction | -0.026012288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.59994 | 6.63527 | 0.03533 |
| y | 16.87683 | -16.11066 | 0.76618 |
| z | -3.06435 | 3.83991 | 0.77556 |
| μ [Debye] | 2.77251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51032824 | Eh |
| Final Single Point Energy | -2653.53634053 | |
| Nuclear Repulsion | 2784.1315522 | Eh |
| Dispersion correction | -0.026012288 | Eh |
Report data
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