GENERAL INFO
| Title: | Metaflumizone_E_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346598 |
| 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 | 1.336781 |
| F2 | C24 | 1.338768 |
| F3 | C24 | 1.341438 |
| F4 | C36 | 1.334856 |
| F5 | C36 | 1.334407 |
| F6 | C36 | 1.323468 |
| O7 | C36 | 1.336591 |
| O7 | C32 | 1.392877 |
| O8 | C29 | 1.218588 |
| N9 | N10 | 1.333435 |
| N9 | C14 | 1.275983 |
| N10 | C29 | 1.377975 |
| N10 | H47 | 1.013976 |
| N11 | H48 | 1.012414 |
| N11 | C28 | 1.390972 |
| N11 | C29 | 1.355839 |
| N12 | C35 | 1.151934 |
| C13 | H37 | 1.095136 |
| C13 | H38 | 1.090669 |
| C13 | C14 | 1.506372 |
| C13 | C16 | 1.509933 |
| C14 | C15 | 1.476773 |
| C15 | C19 | 1.393786 |
| C15 | C17 | 1.395311 |
| C16 | C20 | 1.393775 |
| C16 | C21 | 1.392860 |
| C17 | C18 | 1.384902 |
| C17 | H39 | 1.081945 |
| C18 | C22 | 1.391075 |
| C18 | C24 | 1.496972 |
| C19 | C23 | 1.386692 |
| C19 | H40 | 1.082167 |
| C20 | C25 | 1.382521 |
| C20 | H41 | 1.083221 |
| C21 | H42 | 1.083118 |
| C21 | C26 | 1.382964 |
| C22 | H43 | 1.081710 |
| C22 | C23 | 1.384412 |
| C23 | H44 | 1.081695 |
| C25 | C27 | 1.394458 |
| C25 | H45 | 1.081815 |
| C26 | H46 | 1.081814 |
| C26 | C27 | 1.393358 |
| C27 | C35 | 1.426119 |
| C28 | C31 | 1.395311 |
| C28 | C30 | 1.398295 |
| C30 | H49 | 1.083853 |
| C30 | C33 | 1.380769 |
| C31 | H50 | 1.077525 |
| C31 | C34 | 1.387452 |
| C32 | C34 | 1.380752 |
| C32 | C33 | 1.383450 |
| C33 | H51 | 1.082202 |
| C34 | H52 | 1.082481 |
Solvation input
| CPCM Dielectric | -0.04705692Eh |
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 | -1892.96978446 | Eh |
| Nuclear Repulsion | 3611.29948430 | Eh |
| Electronic Energy | -5504.26926875 | Eh |
| One Electron Energy | -9775.68347903 | Eh |
| Two Electron Energy | 4271.41421027 | Eh |
| Potential Energy | -3778.75788220 | Eh |
| Kinetic Energy | 1885.78809774 | Eh |
| Virial Ratio | 2.00380832 | |
| Dispersion correction | -0.025269782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.67236 | 44.64258 | -3.02978 |
| y | 12.84539 | -15.86161 | -3.01622 |
| z | -5.12021 | 3.88410 | -1.23611 |
| μ [Debye] | 11.31175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96978446 | Eh |
| Final Single Point Energy | -1892.99505424 | |
| CPCM Dielectric | -0.04705692 | Eh |
| Nuclear Repulsion | 3611.2994843 | Eh |
| Dispersion correction | -0.025269782 | Eh |
Report data
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