GENERAL INFO
| Title: | Metaflumizone_E_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346578 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H16F6N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C24 | 1.335177 |
| F2 | C24 | 1.340505 |
| F3 | C24 | 1.340812 |
| F4 | C36 | 1.334098 |
| F5 | C36 | 1.333862 |
| F6 | C36 | 1.324061 |
| O7 | C32 | 1.393195 |
| O7 | C36 | 1.338498 |
| O8 | C29 | 1.218836 |
| N9 | N10 | 1.335232 |
| N9 | C14 | 1.276955 |
| N10 | H47 | 1.013803 |
| N10 | C29 | 1.375749 |
| N11 | C28 | 1.392168 |
| N11 | H48 | 1.012092 |
| N11 | C29 | 1.356137 |
| N12 | C35 | 1.151881 |
| C13 | H38 | 1.090737 |
| C13 | C14 | 1.507100 |
| C13 | C16 | 1.509964 |
| C13 | H37 | 1.095148 |
| C14 | C15 | 1.476185 |
| C15 | C17 | 1.391122 |
| C15 | C19 | 1.398155 |
| C16 | C21 | 1.393447 |
| C16 | C20 | 1.392830 |
| C17 | H39 | 1.083659 |
| C17 | C18 | 1.391755 |
| C18 | C22 | 1.385985 |
| C18 | C24 | 1.497451 |
| C19 | H40 | 1.081981 |
| C19 | C23 | 1.381293 |
| C20 | C25 | 1.383541 |
| C20 | H41 | 1.083222 |
| C21 | H42 | 1.083130 |
| C21 | C26 | 1.382221 |
| C22 | H43 | 1.081283 |
| C22 | C23 | 1.389102 |
| C23 | H44 | 1.081936 |
| C25 | H45 | 1.081894 |
| C25 | C27 | 1.393274 |
| C26 | C27 | 1.394465 |
| C26 | H46 | 1.081860 |
| C27 | C35 | 1.425889 |
| C28 | C31 | 1.395877 |
| C28 | C30 | 1.398006 |
| C30 | C33 | 1.381578 |
| C30 | H49 | 1.083765 |
| C31 | C34 | 1.387371 |
| C31 | H50 | 1.077201 |
| C32 | C34 | 1.380997 |
| C32 | C33 | 1.383799 |
| C33 | H51 | 1.082406 |
| C34 | H52 | 1.082550 |
Solvation input
| CPCM Dielectric | -0.04710129Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1892.97003269 | Eh |
| Nuclear Repulsion | 3574.39366816 | Eh |
| Electronic Energy | -5467.36370084 | Eh |
| One Electron Energy | -9701.68875721 | Eh |
| Two Electron Energy | 4234.32505636 | Eh |
| Potential Energy | -3778.73900812 | Eh |
| Kinetic Energy | 1885.76897543 | Eh |
| Virial Ratio | 2.00381863 | |
| Dispersion correction | -0.025118675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.15926 | 18.47851 | -0.68075 |
| y | 3.03695 | -6.59247 | -3.55552 |
| z | -17.21229 | 15.12313 | -2.08916 |
| μ [Debye] | 10.62390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.97003269 | Eh |
| Final Single Point Energy | -1892.99515136 | |
| CPCM Dielectric | -0.04710129 | Eh |
| Nuclear Repulsion | 3574.39366816 | Eh |
| Dispersion correction | -0.025118675 | Eh |
Report data
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