GENERAL INFO
| Title: | Flubendiamide_CONF102_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347988 |
| 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 | 2.109477 |
| S2 | C20 | 1.785254 |
| S2 | O11 | 1.454624 |
| S2 | O10 | 1.465086 |
| S2 | C17 | 1.800863 |
| F3 | C23 | 1.373399 |
| F4 | C30 | 1.329339 |
| F5 | C30 | 1.327182 |
| F6 | C30 | 1.329750 |
| F7 | C31 | 1.325206 |
| F8 | C31 | 1.331913 |
| F9 | C31 | 1.332812 |
| O12 | C21 | 1.212432 |
| O13 | C34 | 1.208811 |
| N14 | C16 | 1.459387 |
| N14 | H47 | 1.007045 |
| N14 | C21 | 1.347456 |
| N15 | C27 | 1.407573 |
| N15 | C34 | 1.359163 |
| N15 | H54 | 1.011265 |
| C16 | C19 | 1.529400 |
| C16 | C17 | 1.542579 |
| C16 | C18 | 1.532973 |
| C17 | H39 | 1.091863 |
| C17 | H40 | 1.091787 |
| C18 | H43 | 1.086788 |
| C18 | H41 | 1.089604 |
| C18 | H42 | 1.090696 |
| C19 | H44 | 1.090598 |
| C19 | H45 | 1.089860 |
| C19 | H46 | 1.088216 |
| C20 | H48 | 1.087044 |
| C20 | H50 | 1.087884 |
| C20 | H49 | 1.088769 |
| C21 | C22 | 1.509076 |
| C22 | C32 | 1.393988 |
| C22 | C25 | 1.399307 |
| C23 | C31 | 1.546677 |
| C23 | C24 | 1.512741 |
| C23 | C30 | 1.545168 |
| C24 | C29 | 1.388739 |
| C24 | C28 | 1.389936 |
| C25 | C35 | 1.389378 |
| C25 | C34 | 1.502876 |
| C26 | C28 | 1.391533 |
| C26 | C36 | 1.497514 |
| C26 | C27 | 1.397810 |
| C27 | C33 | 1.389430 |
| C28 | H51 | 1.080532 |
| C29 | H52 | 1.079601 |
| C29 | C33 | 1.381370 |
| C32 | C37 | 1.387073 |
| C33 | H53 | 1.081543 |
| C35 | C38 | 1.381969 |
| C35 | H55 | 1.081164 |
| C36 | H58 | 1.089992 |
| C36 | H57 | 1.089523 |
| C36 | H56 | 1.088804 |
| C37 | C38 | 1.384012 |
| C37 | H59 | 1.080907 |
| C38 | H60 | 1.081509 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29923303 | Eh |
| Nuclear Repulsion | 5415.26757451 | Eh |
| Electronic Energy | -8110.56680755 | Eh |
| One Electron Energy | -14601.49397379 | Eh |
| Two Electron Energy | 6490.92716624 | Eh |
| Potential Energy | -5197.92884007 | Eh |
| Kinetic Energy | 2502.62960704 | Eh |
| Virial Ratio | 2.07698687 | |
| Dispersion correction | -0.046175133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 373.87588 | -375.27437 | -1.39850 |
| y | -11.87308 | 11.08428 | -0.78880 |
| z | 7.49881 | -7.16328 | 0.33553 |
| μ [Debye] | 4.16930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29923303 | Eh |
| Final Single Point Energy | -2695.34540817 | |
| Nuclear Repulsion | 5415.26757451 | Eh |
| Dispersion correction | -0.046175133 | Eh |
Report data
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