GENERAL INFO
| Title: | imibenconazole_trans_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208648 |
| 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 | 1.731184 |
| Cl2 | C21 | 1.726170 |
| Cl3 | C24 | 1.725028 |
| S4 | C10 | 1.819129 |
| S4 | C11 | 1.743120 |
| N5 | C9 | 1.434686 |
| N5 | C18 | 1.342378 |
| N5 | N7 | 1.335070 |
| N6 | C15 | 1.390246 |
| N6 | C11 | 1.261695 |
| N7 | C25 | 1.310452 |
| N8 | C25 | 1.350124 |
| N8 | C18 | 1.305846 |
| C9 | C11 | 1.519916 |
| C9 | H26 | 1.091557 |
| C9 | H27 | 1.091480 |
| C10 | C12 | 1.497625 |
| C10 | H29 | 1.089677 |
| C10 | H28 | 1.089566 |
| C12 | C14 | 1.391065 |
| C12 | C13 | 1.389820 |
| C13 | C16 | 1.385567 |
| C13 | H30 | 1.083151 |
| C14 | C17 | 1.384340 |
| C14 | H31 | 1.083278 |
| C15 | C19 | 1.394615 |
| C15 | C20 | 1.394152 |
| C16 | C21 | 1.385522 |
| C16 | H32 | 1.081119 |
| C17 | C21 | 1.386462 |
| C17 | H33 | 1.081145 |
| C18 | H34 | 1.079363 |
| C19 | C22 | 1.385971 |
| C20 | C23 | 1.380626 |
| C20 | H35 | 1.081225 |
| C22 | C24 | 1.383058 |
| C22 | H36 | 1.080865 |
| C23 | C24 | 1.386591 |
| C23 | H37 | 1.080595 |
| C25 | H38 | 1.078692 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51259784 | Eh |
| Nuclear Repulsion | 2625.20819449 | Eh |
| Electronic Energy | -5278.72079233 | Eh |
| One Electron Energy | -8865.75216053 | Eh |
| Two Electron Energy | 3587.03136820 | Eh |
| Potential Energy | -5300.73313201 | Eh |
| Kinetic Energy | 2647.22053417 | Eh |
| Virial Ratio | 2.00237686 | |
| Dispersion correction | -0.022565571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.12814 | 2.67969 | -0.44846 |
| y | -0.96214 | 1.29305 | 0.33091 |
| z | 8.61662 | -8.82336 | -0.20675 |
| μ [Debye] | 1.51095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51259784 | Eh |
| Final Single Point Energy | -2653.53516341 | |
| Nuclear Repulsion | 2625.20819449 | Eh |
| Dispersion correction | -0.022565571 | Eh |
Report data
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