GENERAL INFO
| Title: | Flubendiamide_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347982 |
| 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 | 2.112006 |
| S2 | C20 | 1.782932 |
| S2 | O11 | 1.454249 |
| S2 | O10 | 1.464337 |
| S2 | C17 | 1.801141 |
| F3 | C23 | 1.372514 |
| F4 | C30 | 1.333301 |
| F5 | C30 | 1.326528 |
| F6 | C30 | 1.331590 |
| F7 | C31 | 1.326997 |
| F8 | C31 | 1.326161 |
| F9 | C31 | 1.333295 |
| O12 | C21 | 1.213937 |
| O13 | C34 | 1.205959 |
| N14 | C16 | 1.457196 |
| N14 | H47 | 1.006774 |
| N14 | C21 | 1.345750 |
| N15 | C27 | 1.403634 |
| N15 | C34 | 1.360399 |
| N15 | H54 | 1.010688 |
| C16 | C19 | 1.528435 |
| C16 | C17 | 1.540570 |
| C16 | C18 | 1.533056 |
| C17 | H39 | 1.092046 |
| C17 | H40 | 1.092165 |
| C18 | H41 | 1.086880 |
| C18 | H42 | 1.089946 |
| C18 | H43 | 1.090690 |
| C19 | H44 | 1.090424 |
| C19 | H45 | 1.089437 |
| C19 | H46 | 1.088578 |
| C20 | H49 | 1.087679 |
| C20 | H48 | 1.088787 |
| C20 | H50 | 1.086399 |
| C21 | C22 | 1.506284 |
| C22 | C25 | 1.399031 |
| C22 | C32 | 1.394565 |
| C23 | C24 | 1.513495 |
| C23 | C30 | 1.544350 |
| C23 | C31 | 1.545380 |
| C24 | C29 | 1.389797 |
| C24 | C28 | 1.391565 |
| C25 | C35 | 1.386573 |
| C25 | C34 | 1.503882 |
| C26 | C36 | 1.498519 |
| C26 | C28 | 1.389451 |
| C26 | C27 | 1.397460 |
| C27 | C33 | 1.388884 |
| C28 | H51 | 1.080554 |
| C29 | C33 | 1.382850 |
| C29 | H52 | 1.079304 |
| C32 | C37 | 1.387839 |
| C33 | H53 | 1.081023 |
| C35 | C38 | 1.382966 |
| C35 | H55 | 1.081648 |
| C36 | H57 | 1.088797 |
| C36 | H56 | 1.090143 |
| C36 | H58 | 1.091147 |
| C37 | C38 | 1.384393 |
| C37 | H59 | 1.080881 |
| C38 | H60 | 1.081595 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29863037 | Eh |
| Nuclear Repulsion | 5460.81722544 | Eh |
| Electronic Energy | -8156.11585581 | Eh |
| One Electron Energy | -14692.59160304 | Eh |
| Two Electron Energy | 6536.47574723 | Eh |
| Potential Energy | -5197.95010405 | Eh |
| Kinetic Energy | 2502.65147369 | Eh |
| Virial Ratio | 2.07697722 | |
| Dispersion correction | -0.046829825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 371.82136 | -372.93628 | -1.11492 |
| y | 8.87758 | -9.80761 | -0.93003 |
| z | 19.96401 | -19.13359 | 0.83042 |
| μ [Debye] | 4.25142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29863037 | Eh |
| Final Single Point Energy | -2695.34546019 | |
| Nuclear Repulsion | 5460.81722544 | Eh |
| Dispersion correction | -0.046829825 | Eh |
Report data
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