GENERAL INFO
| Title: | Flubendiamide_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347976 |
| 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 | 2.110906 |
| S2 | C20 | 1.784770 |
| S2 | O11 | 1.454846 |
| S2 | C17 | 1.799251 |
| S2 | O10 | 1.465018 |
| F3 | C23 | 1.373461 |
| F4 | C30 | 1.329728 |
| F5 | C30 | 1.329345 |
| F6 | C30 | 1.327456 |
| F7 | C31 | 1.325512 |
| F8 | C31 | 1.331899 |
| F9 | C31 | 1.332683 |
| O12 | C21 | 1.213633 |
| O13 | C34 | 1.205953 |
| N14 | H47 | 1.006817 |
| N14 | C16 | 1.457702 |
| N14 | C21 | 1.345616 |
| N15 | C27 | 1.404005 |
| N15 | H54 | 1.010099 |
| N15 | C34 | 1.362551 |
| C16 | C17 | 1.542061 |
| C16 | C18 | 1.532971 |
| C16 | C19 | 1.529253 |
| C17 | H40 | 1.091919 |
| C17 | H39 | 1.091682 |
| C18 | H43 | 1.086837 |
| C18 | H41 | 1.090151 |
| C18 | H42 | 1.090670 |
| C19 | H46 | 1.089754 |
| C19 | H45 | 1.090467 |
| C19 | H44 | 1.088236 |
| C20 | H48 | 1.086360 |
| C20 | H50 | 1.087462 |
| C20 | H49 | 1.088999 |
| C21 | C22 | 1.506678 |
| C22 | C32 | 1.394235 |
| C22 | C25 | 1.398321 |
| C23 | C24 | 1.514575 |
| C23 | C31 | 1.548637 |
| C23 | C30 | 1.545669 |
| C24 | C28 | 1.390061 |
| C24 | C29 | 1.391919 |
| C25 | C34 | 1.502912 |
| C25 | C35 | 1.386975 |
| C26 | C28 | 1.390297 |
| C26 | C36 | 1.498846 |
| C26 | C27 | 1.396270 |
| C27 | C33 | 1.389837 |
| C28 | H51 | 1.080977 |
| C29 | H52 | 1.079472 |
| C29 | C33 | 1.382999 |
| C32 | C37 | 1.387985 |
| C33 | H53 | 1.081002 |
| C35 | C38 | 1.383121 |
| C35 | H55 | 1.081466 |
| C36 | H56 | 1.090421 |
| C36 | H58 | 1.091510 |
| C36 | H57 | 1.088700 |
| C37 | C38 | 1.384243 |
| C37 | H59 | 1.080948 |
| C38 | H60 | 1.081663 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29879469 | Eh |
| Nuclear Repulsion | 5430.26612049 | Eh |
| Electronic Energy | -8125.56491518 | Eh |
| One Electron Energy | -14631.45407464 | Eh |
| Two Electron Energy | 6505.88915946 | Eh |
| Potential Energy | -5197.91112758 | Eh |
| Kinetic Energy | 2502.61233289 | Eh |
| Virial Ratio | 2.07699413 | |
| Dispersion correction | -0.046048326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 370.75867 | -371.99060 | -1.23192 |
| y | 10.78905 | -11.28172 | -0.49267 |
| z | 32.47066 | -31.63529 | 0.83537 |
| μ [Debye] | 3.98519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29879469 | Eh |
| Final Single Point Energy | -2695.34484302 | |
| Nuclear Repulsion | 5430.26612049 | Eh |
| Dispersion correction | -0.046048326 | Eh |
Report data
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