GENERAL INFO
| Title: | Flubendiamide_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347956 |
| 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 | 2.103768 |
| S2 | O10 | 1.466675 |
| S2 | C20 | 1.775618 |
| S2 | O11 | 1.467784 |
| S2 | C17 | 1.799859 |
| F3 | C23 | 1.374538 |
| F4 | C30 | 1.328882 |
| F5 | C30 | 1.331096 |
| F6 | C30 | 1.328883 |
| F7 | C31 | 1.330186 |
| F8 | C31 | 1.330267 |
| F9 | C31 | 1.328884 |
| O12 | C21 | 1.222531 |
| O13 | C34 | 1.220654 |
| N14 | H47 | 1.009633 |
| N14 | C16 | 1.464145 |
| N14 | C21 | 1.336805 |
| N15 | C27 | 1.403188 |
| N15 | H54 | 1.010228 |
| N15 | C34 | 1.352911 |
| C16 | C18 | 1.529236 |
| C16 | C17 | 1.541661 |
| C16 | C19 | 1.531209 |
| C17 | H40 | 1.091410 |
| C17 | H39 | 1.091286 |
| C18 | H41 | 1.090043 |
| C18 | H43 | 1.089704 |
| C18 | H42 | 1.088735 |
| C19 | H44 | 1.089936 |
| C19 | H46 | 1.086577 |
| C19 | H45 | 1.090301 |
| C20 | H49 | 1.086883 |
| C20 | H50 | 1.088239 |
| C20 | H48 | 1.089355 |
| C21 | C22 | 1.509198 |
| C22 | C32 | 1.389830 |
| C22 | C25 | 1.400145 |
| C23 | C24 | 1.512398 |
| C23 | C31 | 1.544118 |
| C23 | C30 | 1.548195 |
| C24 | C29 | 1.388895 |
| C24 | C28 | 1.391832 |
| C25 | C34 | 1.493949 |
| C25 | C35 | 1.390803 |
| C26 | C28 | 1.388405 |
| C26 | C36 | 1.498629 |
| C26 | C27 | 1.400317 |
| C27 | C33 | 1.389001 |
| C28 | H51 | 1.081016 |
| C29 | C33 | 1.383265 |
| C29 | H52 | 1.080093 |
| C32 | C37 | 1.388821 |
| C33 | H53 | 1.079828 |
| C35 | C38 | 1.384573 |
| C35 | H55 | 1.082046 |
| C36 | H57 | 1.092706 |
| C36 | H58 | 1.090033 |
| C36 | H56 | 1.088042 |
| C37 | C38 | 1.384217 |
| C37 | H59 | 1.081152 |
| C38 | H60 | 1.081283 |
Solvation input
| CPCM Dielectric | -0.07122715Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| I | 1.9800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.33075469 | Eh |
| Nuclear Repulsion | 5387.44085472 | Eh |
| Electronic Energy | -8082.77160941 | Eh |
| One Electron Energy | -14547.98737215 | Eh |
| Two Electron Energy | 6465.21576274 | Eh |
| Potential Energy | -5197.85449530 | Eh |
| Kinetic Energy | 2502.52374061 | Eh |
| Virial Ratio | 2.07704503 | |
| Dispersion correction | -0.044327893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 397.13133 | -398.03898 | -0.90765 |
| y | -34.55531 | 36.71697 | 2.16167 |
| z | -42.79943 | 41.23832 | -1.56111 |
| μ [Debye] | 7.15943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.33075469 | Eh |
| Final Single Point Energy | -2695.37508258 | |
| CPCM Dielectric | -0.07122715 | Eh |
| Nuclear Repulsion | 5387.44085472 | Eh |
| Dispersion correction | -0.044327893 | Eh |
Report data
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