GENERAL INFO
| Title: | Metaflumizone_Z_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346505 |
| 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 | 1.334899 |
| F2 | C24 | 1.340534 |
| F3 | C24 | 1.341109 |
| F4 | C36 | 1.324419 |
| F5 | C36 | 1.333903 |
| F6 | C36 | 1.335394 |
| O7 | C32 | 1.385969 |
| O7 | C36 | 1.335064 |
| O8 | C29 | 1.219922 |
| N9 | N10 | 1.337448 |
| N9 | C14 | 1.269669 |
| N10 | H47 | 1.014810 |
| N10 | C29 | 1.376444 |
| N11 | C28 | 1.392692 |
| N11 | H48 | 1.013106 |
| N11 | C29 | 1.356489 |
| N12 | C35 | 1.152452 |
| C13 | C14 | 1.509237 |
| C13 | H38 | 1.094774 |
| C13 | C16 | 1.499369 |
| C13 | H37 | 1.093742 |
| C14 | C15 | 1.482955 |
| C15 | C19 | 1.394470 |
| C15 | C17 | 1.391116 |
| C16 | C21 | 1.391696 |
| C16 | C20 | 1.392971 |
| C17 | H39 | 1.084356 |
| C17 | C18 | 1.390895 |
| C18 | C22 | 1.387452 |
| C18 | C24 | 1.498438 |
| C19 | H40 | 1.083084 |
| C19 | C23 | 1.384050 |
| C20 | H41 | 1.083107 |
| C20 | C25 | 1.382665 |
| C21 | H42 | 1.083103 |
| C21 | C26 | 1.383316 |
| C22 | H43 | 1.081301 |
| C22 | C23 | 1.388180 |
| C23 | H44 | 1.081894 |
| C25 | H45 | 1.082022 |
| C25 | C27 | 1.394892 |
| C26 | H46 | 1.081933 |
| C26 | C27 | 1.394049 |
| C27 | C35 | 1.425769 |
| C28 | C30 | 1.394880 |
| C28 | C31 | 1.395307 |
| C30 | C33 | 1.384191 |
| C30 | H49 | 1.083444 |
| C31 | H50 | 1.077804 |
| C31 | C34 | 1.385306 |
| C32 | C34 | 1.384065 |
| C32 | C33 | 1.385789 |
| C33 | H51 | 1.081047 |
| C34 | H52 | 1.082989 |
Solvation input
| CPCM Dielectric | -0.04527216Eh |
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 | -1892.96560258 | Eh |
| Nuclear Repulsion | 3675.66369771 | Eh |
| Electronic Energy | -5568.62930029 | Eh |
| One Electron Energy | -9904.82590002 | Eh |
| Two Electron Energy | 4336.19659973 | Eh |
| Potential Energy | -3778.71091963 | Eh |
| Kinetic Energy | 1885.74531705 | Eh |
| Virial Ratio | 2.00382888 | |
| Dispersion correction | -0.027725991 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.73474 | -18.58265 | 5.15209 |
| y | 11.00197 | -10.75232 | 0.24966 |
| z | -13.98440 | 12.37322 | -1.61118 |
| μ [Debye] | 13.73564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96560258 | Eh |
| Final Single Point Energy | -1892.99332857 | |
| CPCM Dielectric | -0.04527216 | Eh |
| Nuclear Repulsion | 3675.66369771 | Eh |
| Dispersion correction | -0.027725991 | Eh |
Report data
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