GENERAL INFO
| Title: | Flubendiamide_CONF63_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347981 |
| 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 | 2.112686 |
| S2 | C20 | 1.783072 |
| S2 | O11 | 1.454421 |
| S2 | O10 | 1.464513 |
| S2 | C17 | 1.800837 |
| F3 | C23 | 1.372452 |
| F4 | C30 | 1.333365 |
| F5 | C30 | 1.326479 |
| F6 | C30 | 1.331581 |
| F7 | C31 | 1.326960 |
| F8 | C31 | 1.326259 |
| F9 | C31 | 1.333302 |
| O12 | C21 | 1.213851 |
| O13 | C34 | 1.206106 |
| N14 | C16 | 1.457365 |
| N14 | H47 | 1.006767 |
| N14 | C21 | 1.345980 |
| N15 | C27 | 1.403815 |
| N15 | C34 | 1.360330 |
| N15 | H54 | 1.010630 |
| C16 | C19 | 1.528587 |
| C16 | C17 | 1.540757 |
| C16 | C18 | 1.532949 |
| C17 | H39 | 1.092005 |
| C17 | H40 | 1.092095 |
| C18 | H43 | 1.086947 |
| C18 | H41 | 1.089881 |
| C18 | H42 | 1.090675 |
| C19 | H44 | 1.090495 |
| C19 | H45 | 1.089526 |
| C19 | H46 | 1.088498 |
| C20 | H49 | 1.087643 |
| C20 | H48 | 1.088834 |
| C20 | H50 | 1.086358 |
| C21 | C22 | 1.506754 |
| C22 | C25 | 1.398728 |
| C22 | C32 | 1.394617 |
| C23 | C24 | 1.513336 |
| C23 | C30 | 1.544253 |
| C23 | C31 | 1.545548 |
| C24 | C29 | 1.389725 |
| C24 | C28 | 1.391482 |
| C25 | C35 | 1.386736 |
| C25 | C34 | 1.503229 |
| C26 | C36 | 1.498497 |
| C26 | C28 | 1.389480 |
| C26 | C27 | 1.397199 |
| C27 | C33 | 1.388795 |
| C28 | H51 | 1.080552 |
| C29 | C33 | 1.382700 |
| C29 | H52 | 1.079287 |
| C32 | C37 | 1.387812 |
| C33 | H53 | 1.081078 |
| C35 | C38 | 1.382875 |
| C35 | H55 | 1.081637 |
| C36 | H57 | 1.088796 |
| C36 | H56 | 1.090154 |
| C36 | H58 | 1.091108 |
| C37 | C38 | 1.384439 |
| C37 | H59 | 1.080886 |
| C38 | H60 | 1.081591 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29875286 | Eh |
| Nuclear Repulsion | 5457.91912881 | Eh |
| Electronic Energy | -8153.21788167 | Eh |
| One Electron Energy | -14686.78257556 | Eh |
| Two Electron Energy | 6533.56469388 | Eh |
| Potential Energy | -5197.94643730 | Eh |
| Kinetic Energy | 2502.64768444 | Eh |
| Virial Ratio | 2.07697890 | |
| Dispersion correction | -0.046795236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 371.79833 | -372.93646 | -1.13813 |
| y | 9.90191 | -10.79227 | -0.89036 |
| z | 23.50024 | -22.65870 | 0.84154 |
| μ [Debye] | 4.25041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29875286 | Eh |
| Final Single Point Energy | -2695.3455481 | |
| Nuclear Repulsion | 5457.91912881 | Eh |
| Dispersion correction | -0.046795236 | Eh |
Report data
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