GENERAL INFO
| Title: | Flubendiamide_CONF94_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347972 |
| 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 | 2.110925 |
| S2 | C20 | 1.785640 |
| S2 | O11 | 1.465601 |
| S2 | O10 | 1.454173 |
| S2 | C17 | 1.801424 |
| F3 | C23 | 1.372355 |
| F4 | C30 | 1.326482 |
| F5 | C30 | 1.329733 |
| F6 | C30 | 1.330224 |
| F7 | C31 | 1.332182 |
| F8 | C31 | 1.332552 |
| F9 | C31 | 1.325361 |
| O12 | C21 | 1.212346 |
| O13 | C34 | 1.208445 |
| N14 | H47 | 1.007116 |
| N14 | C16 | 1.457785 |
| N14 | C21 | 1.347545 |
| N15 | C27 | 1.408385 |
| N15 | H54 | 1.012071 |
| N15 | C34 | 1.358846 |
| C16 | C17 | 1.542935 |
| C16 | C19 | 1.532473 |
| C16 | C18 | 1.529135 |
| C17 | H40 | 1.092124 |
| C17 | H39 | 1.091937 |
| C18 | H42 | 1.088366 |
| C18 | H41 | 1.090382 |
| C18 | H43 | 1.089784 |
| C19 | H46 | 1.086581 |
| C19 | H45 | 1.089854 |
| C19 | H44 | 1.090687 |
| C20 | H50 | 1.087941 |
| C20 | H48 | 1.088694 |
| C20 | H49 | 1.087236 |
| C21 | C22 | 1.507997 |
| C22 | C25 | 1.399244 |
| C22 | C32 | 1.394255 |
| C23 | C24 | 1.514464 |
| C23 | C31 | 1.546177 |
| C23 | C30 | 1.545020 |
| C24 | C29 | 1.392325 |
| C24 | C28 | 1.387689 |
| C25 | C34 | 1.504356 |
| C25 | C35 | 1.389270 |
| C26 | C28 | 1.393692 |
| C26 | C27 | 1.396704 |
| C26 | C36 | 1.497155 |
| C27 | C33 | 1.390580 |
| C28 | H51 | 1.080843 |
| C29 | H52 | 1.079170 |
| C29 | C33 | 1.380103 |
| C32 | C37 | 1.387139 |
| C33 | H53 | 1.081655 |
| C35 | C38 | 1.382192 |
| C35 | H55 | 1.081231 |
| C36 | H56 | 1.090026 |
| C36 | H57 | 1.089423 |
| C36 | H58 | 1.088858 |
| C37 | C38 | 1.384101 |
| C37 | H59 | 1.080923 |
| C38 | H60 | 1.081522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29936885 | Eh |
| Nuclear Repulsion | 5409.29403296 | Eh |
| Electronic Energy | -8104.59340181 | Eh |
| One Electron Energy | -14589.51291252 | Eh |
| Two Electron Energy | 6484.91951071 | Eh |
| Potential Energy | -5197.91989612 | Eh |
| Kinetic Energy | 2502.62052727 | Eh |
| Virial Ratio | 2.07699083 | |
| Dispersion correction | -0.046067494 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 372.42081 | -373.70759 | -1.28677 |
| y | -15.11833 | 14.24113 | -0.87721 |
| z | -43.32809 | 42.99875 | -0.32934 |
| μ [Debye] | 4.04596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29936885 | Eh |
| Final Single Point Energy | -2695.34543634 | |
| Nuclear Repulsion | 5409.29403296 | Eh |
| Dispersion correction | -0.046067494 | Eh |
Report data
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