GENERAL INFO
| Title: | Flubendiamide_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347969 |
| 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 | 2.103442 |
| S2 | O10 | 1.464153 |
| S2 | C20 | 1.774781 |
| S2 | C17 | 1.799380 |
| S2 | O11 | 1.466201 |
| F3 | C23 | 1.375081 |
| F4 | C30 | 1.328318 |
| F5 | C30 | 1.332204 |
| F6 | C30 | 1.329139 |
| F7 | C31 | 1.330388 |
| F8 | C31 | 1.330367 |
| F9 | C31 | 1.329386 |
| O12 | C21 | 1.218770 |
| O13 | C34 | 1.217489 |
| N14 | H47 | 1.009725 |
| N14 | C16 | 1.462504 |
| N14 | C21 | 1.339676 |
| N15 | C27 | 1.402145 |
| N15 | H54 | 1.009940 |
| N15 | C34 | 1.356320 |
| C16 | C17 | 1.542563 |
| C16 | C18 | 1.529866 |
| C16 | C19 | 1.531737 |
| C17 | H40 | 1.091741 |
| C17 | H39 | 1.091793 |
| C18 | H41 | 1.090601 |
| C18 | H43 | 1.089903 |
| C18 | H42 | 1.089167 |
| C19 | H46 | 1.086783 |
| C19 | H45 | 1.090728 |
| C19 | H44 | 1.090488 |
| C20 | H49 | 1.087457 |
| C20 | H50 | 1.089282 |
| C20 | H48 | 1.089920 |
| C21 | C22 | 1.511095 |
| C22 | C32 | 1.389902 |
| C22 | C25 | 1.399887 |
| C23 | C24 | 1.512645 |
| C23 | C31 | 1.544855 |
| C23 | C30 | 1.548069 |
| C24 | C29 | 1.389311 |
| C24 | C28 | 1.391598 |
| C25 | C34 | 1.495403 |
| C25 | C35 | 1.391036 |
| C26 | C28 | 1.388667 |
| C26 | C36 | 1.498600 |
| C26 | C27 | 1.400036 |
| C27 | C33 | 1.389598 |
| C28 | H51 | 1.081001 |
| C29 | C33 | 1.382972 |
| C29 | H52 | 1.080350 |
| C32 | C37 | 1.388652 |
| C33 | H53 | 1.079971 |
| C35 | C38 | 1.384702 |
| C35 | H55 | 1.082544 |
| C36 | H57 | 1.093284 |
| C36 | H58 | 1.090683 |
| C36 | H56 | 1.088484 |
| C37 | C38 | 1.384420 |
| C37 | H59 | 1.081542 |
| C38 | H60 | 1.081734 |
Solvation input
| CPCM Dielectric | -0.05665892Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| I | 1.9800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.33575767 | Eh |
| Nuclear Repulsion | 5384.39995579 | Eh |
| Electronic Energy | -8079.73571346 | Eh |
| One Electron Energy | -14541.57508258 | Eh |
| Two Electron Energy | 6461.83936912 | Eh |
| Potential Energy | -5197.84995452 | Eh |
| Kinetic Energy | 2502.51419685 | Eh |
| Virial Ratio | 2.07705114 | |
| Dispersion correction | -0.044229267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 396.51149 | -397.38098 | -0.86949 |
| y | -34.00310 | 36.10240 | 2.09930 |
| z | -39.96100 | 38.61789 | -1.34311 |
| μ [Debye] | 6.70909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.33575767 | Eh |
| Final Single Point Energy | -2695.37998694 | |
| CPCM Dielectric | -0.05665892 | Eh |
| Nuclear Repulsion | 5384.39995579 | Eh |
| Dispersion correction | -0.044229267 | Eh |
Report data
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