GENERAL INFO
| Title: | imibenconazole_trans_CONF110_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208690 |
| 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 | 1.724261 |
| Cl2 | C21 | 1.727681 |
| Cl3 | C24 | 1.725407 |
| S4 | C10 | 1.822850 |
| S4 | C11 | 1.750444 |
| N5 | C9 | 1.436516 |
| N5 | C18 | 1.341213 |
| N5 | N7 | 1.335026 |
| N6 | C15 | 1.390638 |
| N6 | C11 | 1.261446 |
| N7 | C25 | 1.310574 |
| N8 | C25 | 1.348596 |
| N8 | C18 | 1.306496 |
| C9 | C11 | 1.519028 |
| C9 | H26 | 1.091612 |
| C9 | H27 | 1.089149 |
| C10 | C12 | 1.496419 |
| C10 | H28 | 1.090009 |
| C10 | H29 | 1.089859 |
| C12 | C14 | 1.390910 |
| C12 | C13 | 1.389752 |
| C13 | C16 | 1.385795 |
| C13 | H30 | 1.083554 |
| C14 | C17 | 1.384186 |
| C14 | H31 | 1.081737 |
| C15 | C20 | 1.395314 |
| C15 | C19 | 1.395306 |
| C16 | C21 | 1.385010 |
| C16 | H32 | 1.081106 |
| C17 | C21 | 1.386482 |
| C17 | H33 | 1.081245 |
| C18 | H34 | 1.079413 |
| C19 | C22 | 1.384272 |
| C20 | C23 | 1.383485 |
| C20 | H35 | 1.082782 |
| C22 | C24 | 1.384858 |
| C22 | H36 | 1.080693 |
| C23 | C24 | 1.385093 |
| C23 | H37 | 1.080823 |
| C25 | H38 | 1.078474 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51371077 | Eh |
| Nuclear Repulsion | 2625.00293696 | Eh |
| Electronic Energy | -5278.51664773 | Eh |
| One Electron Energy | -8865.32212102 | Eh |
| Two Electron Energy | 3586.80547329 | Eh |
| Potential Energy | -5300.73430646 | Eh |
| Kinetic Energy | 2647.22059569 | Eh |
| Virial Ratio | 2.00237725 | |
| Dispersion correction | -0.021029178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.31417 | -2.18769 | 0.12648 |
| y | 20.70375 | -20.33787 | 0.36588 |
| z | -0.92965 | 1.15277 | 0.22312 |
| μ [Debye] | 1.13573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51371077 | Eh |
| Final Single Point Energy | -2653.53473995 | |
| Nuclear Repulsion | 2625.00293696 | Eh |
| Dispersion correction | -0.021029178 | Eh |
Report data
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