GENERAL INFO
| Title: | Flubendiamide_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347986 |
| 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 | 2.103766 |
| S2 | C20 | 1.785659 |
| S2 | O10 | 1.456040 |
| S2 | O11 | 1.457605 |
| S2 | C17 | 1.802670 |
| F3 | C23 | 1.373504 |
| F4 | C30 | 1.327064 |
| F5 | C30 | 1.326733 |
| F6 | C30 | 1.333219 |
| F7 | C31 | 1.331825 |
| F8 | C31 | 1.331444 |
| F9 | C31 | 1.327667 |
| O12 | C21 | 1.219486 |
| O13 | C34 | 1.207910 |
| N14 | C16 | 1.462198 |
| N14 | H47 | 1.007512 |
| N14 | C21 | 1.337435 |
| N15 | C27 | 1.393128 |
| N15 | C34 | 1.363527 |
| N15 | H54 | 1.008672 |
| C16 | C17 | 1.540794 |
| C16 | C19 | 1.532477 |
| C16 | C18 | 1.529136 |
| C17 | H40 | 1.090960 |
| C17 | H39 | 1.091686 |
| C18 | H41 | 1.090708 |
| C18 | H43 | 1.089659 |
| C18 | H42 | 1.088077 |
| C19 | H46 | 1.087336 |
| C19 | H45 | 1.089690 |
| C19 | H44 | 1.090549 |
| C20 | H50 | 1.087951 |
| C20 | H48 | 1.088519 |
| C20 | H49 | 1.087057 |
| C21 | C22 | 1.508777 |
| C22 | C32 | 1.393593 |
| C22 | C25 | 1.398472 |
| C23 | C31 | 1.545182 |
| C23 | C24 | 1.510647 |
| C23 | C30 | 1.547320 |
| C24 | C28 | 1.389084 |
| C24 | C29 | 1.389173 |
| C25 | C34 | 1.504863 |
| C25 | C35 | 1.391574 |
| C26 | C28 | 1.387556 |
| C26 | C27 | 1.404896 |
| C26 | C36 | 1.502640 |
| C27 | C33 | 1.394026 |
| C28 | H51 | 1.080844 |
| C29 | H52 | 1.079380 |
| C29 | C33 | 1.381403 |
| C32 | C37 | 1.385551 |
| C33 | H53 | 1.075869 |
| C35 | H55 | 1.081104 |
| C35 | C38 | 1.381228 |
| C36 | H58 | 1.088256 |
| C36 | H57 | 1.092426 |
| C36 | H56 | 1.091766 |
| C37 | H59 | 1.080952 |
| C37 | C38 | 1.385177 |
| C38 | H60 | 1.081505 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.30120274 | Eh |
| Nuclear Repulsion | 5439.28482368 | Eh |
| Electronic Energy | -8134.58602642 | Eh |
| One Electron Energy | -14649.82684791 | Eh |
| Two Electron Energy | 6515.24082149 | Eh |
| Potential Energy | -5197.93187542 | Eh |
| Kinetic Energy | 2502.63067268 | Eh |
| Virial Ratio | 2.07698720 | |
| Dispersion correction | -0.045783195 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 351.27219 | -352.75660 | -1.48440 |
| y | -9.66131 | 9.42602 | -0.23529 |
| z | -119.30249 | 120.66643 | 1.36394 |
| μ [Debye] | 5.15875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.30120274 | Eh |
| Final Single Point Energy | -2695.34698594 | |
| Nuclear Repulsion | 5439.28482368 | Eh |
| Dispersion correction | -0.045783195 | Eh |
Report data
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