GENERAL INFO
| Title: | Flubendiamide_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347987 |
| 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 | 2.105906 |
| S2 | C20 | 1.784924 |
| S2 | O11 | 1.456274 |
| S2 | O10 | 1.457637 |
| S2 | C17 | 1.803312 |
| F3 | C23 | 1.372777 |
| F4 | C30 | 1.327598 |
| F5 | C30 | 1.332991 |
| F6 | C30 | 1.326483 |
| F7 | C31 | 1.326743 |
| F8 | C31 | 1.332565 |
| F9 | C31 | 1.331993 |
| O12 | C21 | 1.219888 |
| O13 | C34 | 1.208093 |
| N14 | C21 | 1.337419 |
| N14 | C16 | 1.461619 |
| N14 | H47 | 1.007588 |
| N15 | C27 | 1.393653 |
| N15 | H54 | 1.009050 |
| N15 | C34 | 1.363086 |
| C16 | C19 | 1.528609 |
| C16 | C17 | 1.540649 |
| C16 | C18 | 1.531944 |
| C17 | H39 | 1.091236 |
| C17 | H40 | 1.091766 |
| C18 | H41 | 1.087232 |
| C18 | H42 | 1.089681 |
| C18 | H43 | 1.090567 |
| C19 | H44 | 1.090632 |
| C19 | H45 | 1.089415 |
| C19 | H46 | 1.088382 |
| C20 | H50 | 1.087716 |
| C20 | H49 | 1.088437 |
| C20 | H48 | 1.087073 |
| C21 | C22 | 1.507802 |
| C22 | C25 | 1.399846 |
| C22 | C32 | 1.393937 |
| C23 | C24 | 1.512865 |
| C23 | C31 | 1.544661 |
| C23 | C30 | 1.546184 |
| C24 | C29 | 1.387190 |
| C24 | C28 | 1.391967 |
| C25 | C34 | 1.507543 |
| C25 | C35 | 1.392085 |
| C26 | C28 | 1.387031 |
| C26 | C36 | 1.502368 |
| C26 | C27 | 1.405912 |
| C27 | C33 | 1.393911 |
| C28 | H51 | 1.080077 |
| C29 | H52 | 1.079831 |
| C29 | C33 | 1.383335 |
| C32 | C37 | 1.385578 |
| C33 | H53 | 1.076145 |
| C35 | H55 | 1.080886 |
| C35 | C38 | 1.380962 |
| C36 | H56 | 1.092370 |
| C36 | H58 | 1.088214 |
| C36 | H57 | 1.091460 |
| C37 | H59 | 1.080911 |
| C37 | C38 | 1.384459 |
| C38 | H60 | 1.081514 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.30097172 | Eh |
| Nuclear Repulsion | 5436.43588113 | Eh |
| Electronic Energy | -8131.73685285 | Eh |
| One Electron Energy | -14644.19652252 | Eh |
| Two Electron Energy | 6512.45966967 | Eh |
| Potential Energy | -5197.92171594 | Eh |
| Kinetic Energy | 2502.62074422 | Eh |
| Virial Ratio | 2.07699138 | |
| Dispersion correction | -0.045698125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 359.39182 | -360.96916 | -1.57734 |
| y | -18.45268 | 18.15513 | -0.29755 |
| z | 82.00424 | -83.29045 | -1.28621 |
| μ [Debye] | 5.22825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.30097172 | Eh |
| Final Single Point Energy | -2695.34666984 | |
| Nuclear Repulsion | 5436.43588113 | Eh |
| Dispersion correction | -0.045698125 | Eh |
Report data
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