GENERAL INFO
| Title: | Metaflumizone_E_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346582 |
| 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 | 1.335411 |
| F2 | C24 | 1.341439 |
| F3 | C24 | 1.339054 |
| F4 | C36 | 1.323734 |
| F5 | C36 | 1.335231 |
| F6 | C36 | 1.334287 |
| O7 | C32 | 1.393341 |
| O7 | C36 | 1.336765 |
| O8 | C29 | 1.218629 |
| N9 | N10 | 1.333432 |
| N9 | C14 | 1.275771 |
| N10 | C29 | 1.377637 |
| N10 | H47 | 1.013835 |
| N11 | C28 | 1.391103 |
| N11 | H48 | 1.012376 |
| N11 | C29 | 1.355927 |
| N12 | C35 | 1.151939 |
| C13 | H37 | 1.094390 |
| C13 | C14 | 1.508070 |
| C13 | H38 | 1.090369 |
| C13 | C16 | 1.510681 |
| C14 | C15 | 1.478636 |
| C15 | C17 | 1.394408 |
| C15 | C19 | 1.393986 |
| C16 | C20 | 1.393967 |
| C16 | C21 | 1.392563 |
| C17 | C18 | 1.385794 |
| C17 | H39 | 1.082231 |
| C18 | C22 | 1.390048 |
| C18 | C24 | 1.497224 |
| C19 | C23 | 1.386287 |
| C19 | H40 | 1.082279 |
| C20 | C25 | 1.382496 |
| C20 | H41 | 1.083177 |
| C21 | C26 | 1.383368 |
| C21 | H42 | 1.083174 |
| C22 | C23 | 1.385200 |
| C22 | H43 | 1.081495 |
| C23 | H44 | 1.081760 |
| C25 | C27 | 1.394860 |
| C25 | H45 | 1.081897 |
| C26 | H46 | 1.081735 |
| C26 | C27 | 1.392774 |
| C27 | C35 | 1.425908 |
| C28 | C31 | 1.395352 |
| C28 | C30 | 1.398387 |
| C30 | C33 | 1.381329 |
| C30 | H49 | 1.083871 |
| C31 | C34 | 1.386952 |
| C31 | H50 | 1.077427 |
| C32 | C34 | 1.381023 |
| C32 | C33 | 1.383781 |
| C33 | H51 | 1.082163 |
| C34 | H52 | 1.082402 |
Solvation input
| CPCM Dielectric | -0.04687494Eh |
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 | -1892.96846906 | Eh |
| Nuclear Repulsion | 3631.78196778 | Eh |
| Electronic Energy | -5524.75043684 | Eh |
| One Electron Energy | -9816.88214510 | Eh |
| Two Electron Energy | 4292.13170826 | Eh |
| Potential Energy | -3778.75253727 | Eh |
| Kinetic Energy | 1885.78406821 | Eh |
| Virial Ratio | 2.00380977 | |
| Dispersion correction | -0.025268452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.47104 | 41.19296 | -3.27808 |
| y | 7.75796 | -11.10732 | -3.34935 |
| z | -18.26335 | 15.82074 | -2.44261 |
| μ [Debye] | 13.43319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96846906 | Eh |
| Final Single Point Energy | -1892.99373751 | |
| CPCM Dielectric | -0.04687494 | Eh |
| Nuclear Repulsion | 3631.78196778 | Eh |
| Dispersion correction | -0.025268452 | Eh |
Report data
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