GENERAL INFO
| Title: | Flubendiamide_CONF86_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347975 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H22F7IN2O4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| I1 | C32 | 2.110091 |
| S2 | C20 | 1.784885 |
| S2 | O11 | 1.454099 |
| S2 | O10 | 1.465333 |
| S2 | C17 | 1.802575 |
| F3 | C23 | 1.372528 |
| F4 | C30 | 1.334380 |
| F5 | C30 | 1.326613 |
| F6 | C30 | 1.326468 |
| F7 | C31 | 1.327909 |
| F8 | C31 | 1.332730 |
| F9 | C31 | 1.330643 |
| O12 | C21 | 1.212201 |
| O13 | C34 | 1.208537 |
| N14 | C16 | 1.458282 |
| N14 | H47 | 1.007084 |
| N14 | C21 | 1.347277 |
| N15 | C27 | 1.408274 |
| N15 | C34 | 1.358930 |
| N15 | H54 | 1.011761 |
| C16 | C19 | 1.529221 |
| C16 | C17 | 1.542223 |
| C16 | C18 | 1.533474 |
| C17 | H39 | 1.092104 |
| C17 | H40 | 1.091969 |
| C18 | H43 | 1.086437 |
| C18 | H41 | 1.089853 |
| C18 | H42 | 1.090687 |
| C19 | H44 | 1.090496 |
| C19 | H45 | 1.089706 |
| C19 | H46 | 1.088364 |
| C20 | H50 | 1.087832 |
| C20 | H49 | 1.088450 |
| C20 | H48 | 1.087177 |
| C21 | C22 | 1.507632 |
| C22 | C25 | 1.399530 |
| C22 | C32 | 1.393917 |
| C23 | C31 | 1.545096 |
| C23 | C24 | 1.513257 |
| C23 | C30 | 1.548799 |
| C24 | C29 | 1.389543 |
| C24 | C28 | 1.389440 |
| C25 | C35 | 1.389267 |
| C25 | C34 | 1.504422 |
| C26 | C28 | 1.392425 |
| C26 | C36 | 1.496950 |
| C26 | C27 | 1.398316 |
| C27 | C33 | 1.390021 |
| C28 | H51 | 1.080980 |
| C29 | C33 | 1.381120 |
| C29 | H52 | 1.079715 |
| C32 | C37 | 1.387045 |
| C33 | H53 | 1.081643 |
| C35 | C38 | 1.382405 |
| C35 | H55 | 1.081221 |
| C36 | H58 | 1.090046 |
| C36 | H56 | 1.088625 |
| C36 | H57 | 1.089538 |
| C37 | C38 | 1.384126 |
| C37 | H59 | 1.080938 |
| C38 | H60 | 1.081544 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29900167 | Eh |
| Nuclear Repulsion | 5428.81788632 | Eh |
| Electronic Energy | -8124.11688799 | Eh |
| One Electron Energy | -14628.51733267 | Eh |
| Two Electron Energy | 6504.40044468 | Eh |
| Potential Energy | -5197.91772726 | Eh |
| Kinetic Energy | 2502.61872559 | Eh |
| Virial Ratio | 2.07699146 | |
| Dispersion correction | -0.046516597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 373.66952 | -374.94744 | -1.27792 |
| y | -4.57861 | 3.69698 | -0.88163 |
| z | 8.52498 | -8.24436 | 0.28062 |
| μ [Debye] | 4.01017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29900167 | Eh |
| Final Single Point Energy | -2695.34551827 | |
| Nuclear Repulsion | 5428.81788632 | Eh |
| Dispersion correction | -0.046516597 | Eh |
Report data
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