GENERAL INFO
| Title: | Flubendiamide_CONF66_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347980 |
| 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 | 2.110388 |
| S2 | C20 | 1.783088 |
| S2 | O10 | 1.455064 |
| S2 | C17 | 1.799243 |
| S2 | O11 | 1.465082 |
| F3 | C23 | 1.371298 |
| F4 | C30 | 1.326368 |
| F5 | C30 | 1.325983 |
| F6 | C30 | 1.335107 |
| F7 | C31 | 1.332577 |
| F8 | C31 | 1.332298 |
| F9 | C31 | 1.327010 |
| O12 | C21 | 1.213584 |
| O13 | C34 | 1.205577 |
| N14 | H47 | 1.006798 |
| N14 | C16 | 1.457837 |
| N14 | C21 | 1.345520 |
| N15 | C27 | 1.402844 |
| N15 | H54 | 1.009632 |
| N15 | C34 | 1.363449 |
| C16 | C17 | 1.541909 |
| C16 | C19 | 1.532782 |
| C16 | C18 | 1.529318 |
| C17 | H40 | 1.091665 |
| C17 | H39 | 1.091896 |
| C18 | H41 | 1.089734 |
| C18 | H42 | 1.090466 |
| C18 | H43 | 1.088093 |
| C19 | H46 | 1.089779 |
| C19 | H45 | 1.090629 |
| C19 | H44 | 1.086864 |
| C20 | H49 | 1.086521 |
| C20 | H48 | 1.088468 |
| C20 | H50 | 1.087462 |
| C21 | C22 | 1.506975 |
| C22 | C32 | 1.393997 |
| C22 | C25 | 1.398218 |
| C23 | C24 | 1.512628 |
| C23 | C31 | 1.545585 |
| C23 | C30 | 1.550276 |
| C24 | C28 | 1.390038 |
| C24 | C29 | 1.390780 |
| C25 | C34 | 1.502956 |
| C25 | C35 | 1.386787 |
| C26 | C28 | 1.388993 |
| C26 | C36 | 1.498406 |
| C26 | C27 | 1.397842 |
| C27 | C33 | 1.389595 |
| C28 | H51 | 1.081155 |
| C29 | H52 | 1.079965 |
| C29 | C33 | 1.383394 |
| C32 | C37 | 1.387983 |
| C33 | H53 | 1.081011 |
| C35 | C38 | 1.383147 |
| C35 | H55 | 1.081591 |
| C36 | H56 | 1.090621 |
| C36 | H57 | 1.090926 |
| C36 | H58 | 1.088662 |
| C37 | C38 | 1.384390 |
| C37 | H59 | 1.080942 |
| C38 | H60 | 1.081588 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29801561 | Eh |
| Nuclear Repulsion | 5449.47409240 | Eh |
| Electronic Energy | -8144.77210801 | Eh |
| One Electron Energy | -14669.73643528 | Eh |
| Two Electron Energy | 6524.96432727 | Eh |
| Potential Energy | -5197.92381838 | Eh |
| Kinetic Energy | 2502.62580276 | Eh |
| Virial Ratio | 2.07698802 | |
| Dispersion correction | -0.046626680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 368.91706 | -370.20325 | -1.28619 |
| y | 10.93835 | -11.32024 | -0.38189 |
| z | -59.92664 | 59.14562 | -0.78102 |
| μ [Debye] | 3.94601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29801561 | Eh |
| Final Single Point Energy | -2695.34464229 | |
| Nuclear Repulsion | 5449.4740924 | Eh |
| Dispersion correction | -0.046626680 | Eh |
Report data
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