GENERAL INFO
| Title: | Metaflumizone_E_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346593 |
| 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 | 1.340932 |
| F2 | C24 | 1.338074 |
| F3 | C24 | 1.338078 |
| F4 | C36 | 1.324317 |
| F5 | C36 | 1.334797 |
| F6 | C36 | 1.334345 |
| O7 | C32 | 1.392754 |
| O7 | C36 | 1.337660 |
| O8 | C29 | 1.218525 |
| N9 | N10 | 1.332592 |
| N9 | C14 | 1.275586 |
| N10 | C29 | 1.377993 |
| N10 | H47 | 1.014400 |
| N11 | C29 | 1.355504 |
| N11 | C28 | 1.391890 |
| N11 | H48 | 1.012104 |
| N12 | C35 | 1.151941 |
| C13 | H37 | 1.093952 |
| C13 | C14 | 1.504662 |
| C13 | H38 | 1.091017 |
| C13 | C16 | 1.510046 |
| C14 | C15 | 1.480049 |
| C15 | C19 | 1.393256 |
| C15 | C17 | 1.398098 |
| C16 | C20 | 1.393292 |
| C16 | C21 | 1.393570 |
| C17 | C18 | 1.383784 |
| C17 | H39 | 1.081505 |
| C18 | C22 | 1.392712 |
| C18 | C24 | 1.498320 |
| C19 | C23 | 1.387542 |
| C19 | H40 | 1.081415 |
| C20 | H41 | 1.082787 |
| C20 | C25 | 1.383473 |
| C21 | C26 | 1.382380 |
| C21 | H42 | 1.082922 |
| C22 | H43 | 1.081942 |
| C22 | C23 | 1.382228 |
| C23 | H44 | 1.081658 |
| C25 | C27 | 1.393476 |
| C25 | H45 | 1.081726 |
| C26 | H46 | 1.081838 |
| C26 | C27 | 1.393901 |
| C27 | C35 | 1.425903 |
| C28 | C31 | 1.395516 |
| C28 | C30 | 1.398174 |
| C30 | H49 | 1.084082 |
| C30 | C33 | 1.382022 |
| C31 | C34 | 1.386834 |
| C31 | H50 | 1.077335 |
| C32 | C34 | 1.381256 |
| C32 | C33 | 1.383819 |
| C33 | H51 | 1.082164 |
| C34 | H52 | 1.082425 |
Solvation input
| CPCM Dielectric | -0.04754865Eh |
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 | -1892.96981311 | Eh |
| Nuclear Repulsion | 3592.12335864 | Eh |
| Electronic Energy | -5485.09317175 | Eh |
| One Electron Energy | -9737.03285276 | Eh |
| Two Electron Energy | 4251.93968101 | Eh |
| Potential Energy | -3778.72822336 | Eh |
| Kinetic Energy | 1885.75841025 | Eh |
| Virial Ratio | 2.00382414 | |
| Dispersion correction | -0.025031311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.35381 | 42.84593 | -2.50788 |
| y | 11.69135 | -13.83505 | -2.14370 |
| z | -16.00225 | 13.96851 | -2.03374 |
| μ [Debye] | 9.85122 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96981311 | Eh |
| Final Single Point Energy | -1892.99484442 | |
| CPCM Dielectric | -0.04754865 | Eh |
| Nuclear Repulsion | 3592.12335864 | Eh |
| Dispersion correction | -0.025031311 | Eh |
Report data
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