GENERAL INFO
| Title: | Flubendiamide_CONF70_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347979 |
| 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 | 2.110803 |
| S2 | C20 | 1.785781 |
| S2 | C17 | 1.801414 |
| S2 | O10 | 1.454921 |
| S2 | O11 | 1.464985 |
| F3 | C23 | 1.373165 |
| F4 | C30 | 1.326868 |
| F5 | C30 | 1.327155 |
| F6 | C30 | 1.332054 |
| F7 | C31 | 1.332352 |
| F8 | C31 | 1.331523 |
| F9 | C31 | 1.326702 |
| O12 | C21 | 1.213342 |
| O13 | C34 | 1.206302 |
| N14 | C16 | 1.457685 |
| N14 | H47 | 1.006926 |
| N14 | C21 | 1.346330 |
| N15 | C27 | 1.405920 |
| N15 | H54 | 1.010659 |
| N15 | C34 | 1.361157 |
| C16 | C17 | 1.541724 |
| C16 | C19 | 1.533235 |
| C16 | C18 | 1.528816 |
| C17 | H39 | 1.092184 |
| C17 | H40 | 1.092236 |
| C18 | H43 | 1.089760 |
| C18 | H41 | 1.090353 |
| C18 | H42 | 1.088283 |
| C19 | H46 | 1.090671 |
| C19 | H44 | 1.089970 |
| C19 | H45 | 1.086573 |
| C20 | H49 | 1.087633 |
| C20 | H48 | 1.086196 |
| C20 | H50 | 1.088978 |
| C21 | C22 | 1.507464 |
| C22 | C25 | 1.398369 |
| C22 | C32 | 1.393544 |
| C23 | C24 | 1.514211 |
| C23 | C31 | 1.545871 |
| C23 | C30 | 1.545293 |
| C24 | C28 | 1.391973 |
| C24 | C29 | 1.389941 |
| C25 | C34 | 1.501696 |
| C25 | C35 | 1.386873 |
| C26 | C28 | 1.389655 |
| C26 | C36 | 1.498081 |
| C26 | C27 | 1.395776 |
| C27 | C33 | 1.388192 |
| C28 | H51 | 1.080136 |
| C29 | H52 | 1.079364 |
| C29 | C33 | 1.383248 |
| C32 | C37 | 1.387882 |
| C33 | H53 | 1.081752 |
| C35 | C38 | 1.383072 |
| C35 | H55 | 1.081557 |
| C36 | H56 | 1.090216 |
| C36 | H57 | 1.091224 |
| C36 | H58 | 1.088724 |
| C37 | C38 | 1.384601 |
| C37 | H59 | 1.080947 |
| C38 | H60 | 1.081567 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29841822 | Eh |
| Nuclear Repulsion | 5445.09375069 | Eh |
| Electronic Energy | -8140.39216892 | Eh |
| One Electron Energy | -14661.04207136 | Eh |
| Two Electron Energy | 6520.64990244 | Eh |
| Potential Energy | -5197.92576785 | Eh |
| Kinetic Energy | 2502.62734963 | Eh |
| Virial Ratio | 2.07698752 | |
| Dispersion correction | -0.046637572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 362.10388 | -363.33287 | -1.22899 |
| y | 2.27539 | -2.92967 | -0.65428 |
| z | -87.40347 | 86.63543 | -0.76804 |
| μ [Debye] | 4.04168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29841822 | Eh |
| Final Single Point Energy | -2695.3450558 | |
| Nuclear Repulsion | 5445.09375069 | Eh |
| Dispersion correction | -0.046637572 | Eh |
Report data
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