GENERAL INFO
| Title: | Cyflumetofen_CONF394_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347543 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.335734 |
| F2 | C27 | 1.339315 |
| F3 | C27 | 1.337110 |
| O4 | C21 | 1.313586 |
| O4 | C28 | 1.438597 |
| O5 | C20 | 1.200077 |
| O6 | C21 | 1.194504 |
| O7 | C32 | 1.404993 |
| O7 | C31 | 1.401232 |
| N8 | C23 | 1.148720 |
| C9 | C12 | 1.533712 |
| C9 | C11 | 1.528043 |
| C9 | C13 | 1.533349 |
| C9 | C10 | 1.524090 |
| C10 | C17 | 1.395538 |
| C10 | C16 | 1.392398 |
| C11 | H34 | 1.091349 |
| C11 | H33 | 1.091704 |
| C11 | H35 | 1.091907 |
| C12 | H36 | 1.091395 |
| C12 | H38 | 1.092327 |
| C12 | H37 | 1.091831 |
| C13 | H40 | 1.092242 |
| C13 | H39 | 1.090976 |
| C13 | H41 | 1.091908 |
| C14 | C21 | 1.550850 |
| C14 | C15 | 1.523551 |
| C14 | C20 | 1.557294 |
| C14 | C23 | 1.458692 |
| C15 | C18 | 1.389535 |
| C15 | C19 | 1.390414 |
| C16 | H42 | 1.081228 |
| C16 | C18 | 1.386794 |
| C17 | H43 | 1.082851 |
| C17 | C19 | 1.384962 |
| C18 | H44 | 1.081819 |
| C19 | H45 | 1.082846 |
| C20 | C22 | 1.491030 |
| C22 | C24 | 1.402942 |
| C22 | C25 | 1.390433 |
| C24 | C26 | 1.386797 |
| C24 | C27 | 1.504791 |
| C25 | C29 | 1.386457 |
| C25 | H46 | 1.081324 |
| C26 | C30 | 1.387715 |
| C26 | H47 | 1.080833 |
| C28 | H48 | 1.089240 |
| C28 | H49 | 1.090726 |
| C28 | C31 | 1.507027 |
| C29 | C30 | 1.382535 |
| C29 | H50 | 1.081564 |
| C30 | H51 | 1.081749 |
| C31 | H53 | 1.098443 |
| C31 | H52 | 1.099627 |
| C32 | H54 | 1.096463 |
| C32 | H55 | 1.096664 |
| C32 | H56 | 1.090106 |
Solvation input
| CPCM Dielectric | -0.03785427Eh |
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 | -1584.35903016 | Eh |
| Nuclear Repulsion | 3434.04726713 | Eh |
| Electronic Energy | -5018.40629729 | Eh |
| One Electron Energy | -8999.65066993 | Eh |
| Two Electron Energy | 3981.24437264 | Eh |
| Potential Energy | -3162.24427899 | Eh |
| Kinetic Energy | 1577.88524883 | Eh |
| Virial Ratio | 2.00410282 | |
| Dispersion correction | -0.032677907 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.39889 | -53.99646 | 0.40243 |
| y | 0.53123 | 0.72550 | 1.25674 |
| z | -5.32956 | 6.47076 | 1.14120 |
| μ [Debye] | 4.43446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35903016 | Eh |
| Final Single Point Energy | -1584.39170807 | |
| CPCM Dielectric | -0.03785427 | Eh |
| Nuclear Repulsion | 3434.04726713 | Eh |
| Dispersion correction | -0.032677907 | Eh |
Report data
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