GENERAL INFO
| Title: | Metaflumizone_E_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346603 |
| 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 | 1.341815 |
| F2 | C24 | 1.335026 |
| F3 | C24 | 1.340954 |
| F4 | C36 | 1.333768 |
| F5 | C36 | 1.324028 |
| F6 | C36 | 1.335358 |
| O7 | C32 | 1.392900 |
| O7 | C36 | 1.337818 |
| O8 | C29 | 1.219115 |
| N9 | N10 | 1.334870 |
| N9 | C14 | 1.274461 |
| N10 | H47 | 1.013875 |
| N10 | C29 | 1.376267 |
| N11 | C28 | 1.391873 |
| N11 | H48 | 1.012506 |
| N11 | C29 | 1.356258 |
| N12 | C35 | 1.152013 |
| C13 | H37 | 1.090566 |
| C13 | C16 | 1.507909 |
| C13 | C14 | 1.510217 |
| C13 | H38 | 1.090225 |
| C14 | C15 | 1.480765 |
| C15 | C17 | 1.390682 |
| C15 | C19 | 1.397680 |
| C16 | C21 | 1.394000 |
| C16 | C20 | 1.392629 |
| C17 | H39 | 1.082798 |
| C17 | C18 | 1.391192 |
| C18 | C22 | 1.386406 |
| C18 | C24 | 1.497409 |
| C19 | C23 | 1.381924 |
| C19 | H40 | 1.082048 |
| C20 | C25 | 1.383397 |
| C20 | H41 | 1.082691 |
| C21 | H42 | 1.083212 |
| C21 | C26 | 1.382386 |
| C22 | C23 | 1.388669 |
| C22 | H43 | 1.081194 |
| C23 | H44 | 1.081873 |
| C25 | C27 | 1.393619 |
| C25 | H45 | 1.081880 |
| C26 | H46 | 1.081849 |
| C26 | C27 | 1.394710 |
| C27 | C35 | 1.426065 |
| C28 | C31 | 1.398074 |
| C28 | C30 | 1.395996 |
| C30 | C33 | 1.387071 |
| C30 | H49 | 1.077302 |
| C31 | C34 | 1.381928 |
| C31 | H50 | 1.083521 |
| C32 | C33 | 1.381039 |
| C32 | C34 | 1.383887 |
| C33 | H51 | 1.082554 |
| C34 | H52 | 1.082120 |
Solvation input
| CPCM Dielectric | -0.04807787Eh |
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 | -1892.96867949 | Eh |
| Nuclear Repulsion | 3565.98889340 | Eh |
| Electronic Energy | -5458.95757289 | Eh |
| One Electron Energy | -9684.57642895 | Eh |
| Two Electron Energy | 4225.61885605 | Eh |
| Potential Energy | -3778.72768768 | Eh |
| Kinetic Energy | 1885.75900819 | Eh |
| Virial Ratio | 2.00382322 | |
| Dispersion correction | -0.025435686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.44345 | 21.08423 | -0.35922 |
| y | 8.26725 | -10.37228 | -2.10502 |
| z | -10.78228 | 9.70097 | -1.08131 |
| μ [Debye] | 6.08408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96867949 | Eh |
| Final Single Point Energy | -1892.99411518 | |
| CPCM Dielectric | -0.04807787 | Eh |
| Nuclear Repulsion | 3565.9888934 | Eh |
| Dispersion correction | -0.025435686 | Eh |
Report data
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