GENERAL INFO
| Title: | Metaflumizone_Z_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346498 |
| 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 | 1.335434 |
| F2 | C24 | 1.340859 |
| F3 | C24 | 1.338422 |
| F4 | C36 | 1.334973 |
| F5 | C36 | 1.334955 |
| F6 | C36 | 1.323730 |
| O7 | C36 | 1.338137 |
| O7 | C32 | 1.393117 |
| O8 | C29 | 1.219217 |
| N9 | C14 | 1.270059 |
| N9 | N10 | 1.339438 |
| N10 | C29 | 1.376380 |
| N10 | H47 | 1.015133 |
| N11 | C29 | 1.357004 |
| N11 | H48 | 1.013059 |
| N11 | C28 | 1.389690 |
| N12 | C35 | 1.152026 |
| C13 | C16 | 1.498985 |
| C13 | H37 | 1.094391 |
| C13 | C14 | 1.509410 |
| C13 | H38 | 1.093435 |
| C14 | C15 | 1.481555 |
| C15 | C17 | 1.390874 |
| C15 | C19 | 1.394877 |
| C16 | C21 | 1.392860 |
| C16 | C20 | 1.391856 |
| C17 | H39 | 1.082498 |
| C17 | C18 | 1.388269 |
| C18 | C24 | 1.498371 |
| C18 | C22 | 1.388851 |
| C19 | C23 | 1.385088 |
| C19 | H40 | 1.083073 |
| C20 | C25 | 1.383242 |
| C20 | H41 | 1.082726 |
| C21 | H42 | 1.082896 |
| C21 | C26 | 1.382691 |
| C22 | C23 | 1.386590 |
| C22 | H43 | 1.081457 |
| C23 | H44 | 1.081451 |
| C25 | H45 | 1.081724 |
| C25 | C27 | 1.393743 |
| C26 | H46 | 1.081886 |
| C26 | C27 | 1.394769 |
| C27 | C35 | 1.425623 |
| C28 | C30 | 1.398251 |
| C28 | C31 | 1.395213 |
| C30 | H49 | 1.083640 |
| C30 | C33 | 1.380323 |
| C31 | H50 | 1.077536 |
| C31 | C34 | 1.388059 |
| C32 | C34 | 1.381296 |
| C32 | C33 | 1.384228 |
| C33 | H51 | 1.081945 |
| C34 | H52 | 1.082348 |
Solvation input
| CPCM Dielectric | -0.04523975Eh |
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 | -1892.96779672 | Eh |
| Nuclear Repulsion | 3647.36649841 | Eh |
| Electronic Energy | -5540.33429514 | Eh |
| One Electron Energy | -9847.93171137 | Eh |
| Two Electron Energy | 4307.59741624 | Eh |
| Potential Energy | -3778.75503335 | Eh |
| Kinetic Energy | 1885.78723663 | Eh |
| Virial Ratio | 2.00380773 | |
| Dispersion correction | -0.027464140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.74716 | -10.31779 | 4.42937 |
| y | 4.28108 | -5.39551 | -1.11443 |
| z | -17.18089 | 15.95649 | -1.22441 |
| μ [Debye] | 12.01935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96779672 | Eh |
| Final Single Point Energy | -1892.99526086 | |
| CPCM Dielectric | -0.04523975 | Eh |
| Nuclear Repulsion | 3647.36649841 | Eh |
| Dispersion correction | -0.027464140 | Eh |
Report data
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