GENERAL INFO
| Title: | Flubendiamide_CONF89_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347974 |
| 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 | 2.111002 |
| S2 | C20 | 1.785383 |
| S2 | O11 | 1.454217 |
| S2 | O10 | 1.465273 |
| S2 | C17 | 1.802263 |
| F3 | C23 | 1.372692 |
| F4 | C30 | 1.334347 |
| F5 | C30 | 1.326705 |
| F6 | C30 | 1.326533 |
| F7 | C31 | 1.327691 |
| F8 | C31 | 1.332464 |
| F9 | C31 | 1.330506 |
| O12 | C21 | 1.212099 |
| O13 | C34 | 1.208547 |
| N14 | C16 | 1.458308 |
| N14 | H47 | 1.007090 |
| N14 | C21 | 1.347233 |
| N15 | C27 | 1.408074 |
| N15 | C34 | 1.358962 |
| N15 | H54 | 1.011665 |
| C16 | C19 | 1.529153 |
| C16 | C17 | 1.542190 |
| C16 | C18 | 1.533424 |
| C17 | H39 | 1.092103 |
| C17 | H40 | 1.091963 |
| C18 | H43 | 1.086498 |
| C18 | H41 | 1.089790 |
| C18 | H42 | 1.090716 |
| C19 | H44 | 1.090472 |
| C19 | H45 | 1.089723 |
| C19 | H46 | 1.088300 |
| C20 | H49 | 1.087894 |
| C20 | H48 | 1.088454 |
| C20 | H50 | 1.087158 |
| C21 | C22 | 1.507835 |
| C22 | C25 | 1.399486 |
| C22 | C32 | 1.393932 |
| C23 | C31 | 1.544870 |
| C23 | C24 | 1.513322 |
| C23 | C30 | 1.548812 |
| C24 | C29 | 1.389431 |
| C24 | C28 | 1.389561 |
| C25 | C35 | 1.389179 |
| C25 | C34 | 1.504311 |
| C26 | C28 | 1.392509 |
| C26 | C36 | 1.497038 |
| C26 | C27 | 1.398303 |
| C27 | C33 | 1.389881 |
| C28 | H51 | 1.080998 |
| C29 | C33 | 1.381000 |
| C29 | H52 | 1.079628 |
| C32 | C37 | 1.387197 |
| C33 | H53 | 1.081633 |
| C35 | C38 | 1.382403 |
| C35 | H55 | 1.081244 |
| C36 | H57 | 1.090027 |
| C36 | H58 | 1.088613 |
| C36 | H56 | 1.089518 |
| C37 | C38 | 1.384144 |
| C37 | H59 | 1.080938 |
| C38 | H60 | 1.081569 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29897910 | Eh |
| Nuclear Repulsion | 5427.71669514 | Eh |
| Electronic Energy | -8123.01567423 | Eh |
| One Electron Energy | -14626.31202043 | Eh |
| Two Electron Energy | 6503.29634620 | Eh |
| Potential Energy | -5197.91780073 | Eh |
| Kinetic Energy | 2502.61882163 | Eh |
| Virial Ratio | 2.07699141 | |
| Dispersion correction | -0.046507051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 373.86267 | -375.13793 | -1.27526 |
| y | -5.62838 | 4.74693 | -0.88145 |
| z | 8.07841 | -7.78816 | 0.29025 |
| μ [Debye] | 4.00886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.2989791 | Eh |
| Final Single Point Energy | -2695.34548615 | |
| Nuclear Repulsion | 5427.71669514 | Eh |
| Dispersion correction | -0.046507051 | Eh |
Report data
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