GENERAL INFO
| Title: | Flubendiamide_CONF75_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347977 |
| 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 | 2.111512 |
| S2 | C20 | 1.783970 |
| S2 | O11 | 1.454773 |
| S2 | O10 | 1.465116 |
| S2 | C17 | 1.799448 |
| F3 | C23 | 1.373670 |
| F4 | C30 | 1.326949 |
| F5 | C30 | 1.329136 |
| F6 | C30 | 1.329915 |
| F7 | C31 | 1.325831 |
| F8 | C31 | 1.332027 |
| F9 | C31 | 1.332232 |
| O12 | C21 | 1.213803 |
| O13 | C34 | 1.205917 |
| N14 | C16 | 1.457596 |
| N14 | H47 | 1.006815 |
| N14 | C21 | 1.345696 |
| N15 | C27 | 1.403100 |
| N15 | H54 | 1.010075 |
| N15 | C34 | 1.361830 |
| C16 | C19 | 1.528978 |
| C16 | C17 | 1.541563 |
| C16 | C18 | 1.532645 |
| C17 | H39 | 1.091727 |
| C17 | H40 | 1.091944 |
| C18 | H41 | 1.086974 |
| C18 | H42 | 1.089920 |
| C18 | H43 | 1.090724 |
| C19 | H44 | 1.090359 |
| C19 | H45 | 1.089695 |
| C19 | H46 | 1.088259 |
| C20 | H50 | 1.086344 |
| C20 | H49 | 1.087629 |
| C20 | H48 | 1.088784 |
| C21 | C22 | 1.506850 |
| C22 | C32 | 1.394480 |
| C22 | C25 | 1.398506 |
| C23 | C24 | 1.514567 |
| C23 | C31 | 1.547861 |
| C23 | C30 | 1.544800 |
| C24 | C28 | 1.389832 |
| C24 | C29 | 1.392046 |
| C25 | C34 | 1.503345 |
| C25 | C35 | 1.386869 |
| C26 | C28 | 1.389561 |
| C26 | C36 | 1.498879 |
| C26 | C27 | 1.396630 |
| C27 | C33 | 1.389965 |
| C28 | H51 | 1.080811 |
| C29 | H52 | 1.079605 |
| C29 | C33 | 1.383710 |
| C32 | C37 | 1.388086 |
| C33 | H53 | 1.081047 |
| C35 | H55 | 1.081545 |
| C35 | C38 | 1.383066 |
| C36 | H58 | 1.090548 |
| C36 | H57 | 1.091269 |
| C36 | H56 | 1.088643 |
| C37 | C38 | 1.384084 |
| C37 | H59 | 1.080872 |
| C38 | H60 | 1.081584 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29896576 | Eh |
| Nuclear Repulsion | 5429.17295789 | Eh |
| Electronic Energy | -8124.47192365 | Eh |
| One Electron Energy | -14629.28237425 | Eh |
| Two Electron Energy | 6504.81045059 | Eh |
| Potential Energy | -5197.91995837 | Eh |
| Kinetic Energy | 2502.62099260 | Eh |
| Virial Ratio | 2.07699047 | |
| Dispersion correction | -0.046001353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 372.50096 | -373.74124 | -1.24028 |
| y | 3.18673 | -3.72023 | -0.53349 |
| z | 20.27390 | -19.44774 | 0.82617 |
| μ [Debye] | 4.02332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29896576 | Eh |
| Final Single Point Energy | -2695.34496711 | |
| Nuclear Repulsion | 5429.17295789 | Eh |
| Dispersion correction | -0.046001353 | Eh |
Report data
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