GENERAL INFO
| Title: | Flubendiamide_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347970 |
| 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 | 2.103675 |
| S2 | O11 | 1.464781 |
| S2 | C20 | 1.775269 |
| S2 | O10 | 1.466122 |
| S2 | C17 | 1.799905 |
| F3 | C23 | 1.373987 |
| F4 | C30 | 1.329903 |
| F5 | C30 | 1.327667 |
| F6 | C30 | 1.330750 |
| F7 | C31 | 1.330355 |
| F8 | C31 | 1.329308 |
| F9 | C31 | 1.329000 |
| O12 | C21 | 1.218305 |
| O13 | C34 | 1.217302 |
| N14 | H47 | 1.009515 |
| N14 | C16 | 1.462913 |
| N14 | C21 | 1.339283 |
| N15 | C27 | 1.402906 |
| N15 | C34 | 1.355969 |
| N15 | H54 | 1.010233 |
| C16 | C19 | 1.528945 |
| C16 | C17 | 1.540814 |
| C16 | C18 | 1.531633 |
| C17 | H39 | 1.091666 |
| C17 | H40 | 1.091719 |
| C18 | H42 | 1.090511 |
| C18 | H43 | 1.090563 |
| C18 | H41 | 1.086882 |
| C19 | H45 | 1.089988 |
| C19 | H46 | 1.089124 |
| C19 | H44 | 1.090475 |
| C20 | H48 | 1.087280 |
| C20 | H50 | 1.088834 |
| C20 | H49 | 1.089330 |
| C21 | C22 | 1.510325 |
| C22 | C32 | 1.389759 |
| C22 | C25 | 1.399802 |
| C23 | C24 | 1.512891 |
| C23 | C30 | 1.546737 |
| C23 | C31 | 1.543807 |
| C24 | C29 | 1.388872 |
| C24 | C28 | 1.392080 |
| C25 | C34 | 1.494879 |
| C25 | C35 | 1.391023 |
| C26 | C28 | 1.388901 |
| C26 | C36 | 1.498468 |
| C26 | C27 | 1.399601 |
| C27 | C33 | 1.389473 |
| C28 | H51 | 1.081055 |
| C29 | H52 | 1.080198 |
| C29 | C33 | 1.383175 |
| C32 | C37 | 1.388432 |
| C33 | H53 | 1.080161 |
| C35 | H55 | 1.082508 |
| C35 | C38 | 1.384585 |
| C36 | H57 | 1.093220 |
| C36 | H56 | 1.090461 |
| C36 | H58 | 1.088617 |
| C37 | H59 | 1.081505 |
| C37 | C38 | 1.384508 |
| C38 | H60 | 1.081731 |
Solvation input
| CPCM Dielectric | -0.05644145Eh |
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 | -2695.33540928 | Eh |
| Nuclear Repulsion | 5367.62355059 | Eh |
| Electronic Energy | -8062.95895988 | Eh |
| One Electron Energy | -14508.07888473 | Eh |
| Two Electron Energy | 6445.11992485 | Eh |
| Potential Energy | -5197.87252937 | Eh |
| Kinetic Energy | 2502.53712009 | Eh |
| Virial Ratio | 2.07704113 | |
| Dispersion correction | -0.043866893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 397.75065 | -398.36109 | -0.61044 |
| y | -30.37723 | 32.41119 | 2.03396 |
| z | -22.04212 | 23.49582 | 1.45370 |
| μ [Debye] | 6.54129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.33540928 | Eh |
| Final Single Point Energy | -2695.37927618 | |
| CPCM Dielectric | -0.05644145 | Eh |
| Nuclear Repulsion | 5367.62355059 | Eh |
| Dispersion correction | -0.043866893 | Eh |
Report data
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