GENERAL INFO
| Title: | Cyflumetofen_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347567 |
| 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 | 1.338154 |
| F2 | C27 | 1.335716 |
| F3 | C27 | 1.336094 |
| O4 | C21 | 1.309768 |
| O4 | C28 | 1.440576 |
| O5 | C20 | 1.197822 |
| O6 | C21 | 1.199756 |
| O7 | C32 | 1.405183 |
| O7 | C31 | 1.402792 |
| N8 | C23 | 1.149090 |
| C9 | C12 | 1.527631 |
| C9 | C13 | 1.533582 |
| C9 | C10 | 1.523550 |
| C9 | C11 | 1.533620 |
| C10 | C17 | 1.392495 |
| C10 | C16 | 1.394831 |
| C11 | H34 | 1.092301 |
| C11 | H35 | 1.091022 |
| C11 | H33 | 1.091857 |
| C12 | H37 | 1.091402 |
| C12 | H36 | 1.091926 |
| C12 | H38 | 1.091817 |
| C13 | H40 | 1.092203 |
| C13 | H41 | 1.091059 |
| C13 | H39 | 1.091899 |
| C14 | C21 | 1.531913 |
| C14 | C23 | 1.459132 |
| C14 | C20 | 1.563194 |
| C14 | C15 | 1.531623 |
| C15 | C19 | 1.388984 |
| C15 | C18 | 1.388989 |
| C16 | H42 | 1.082919 |
| C16 | C18 | 1.385168 |
| C17 | C19 | 1.386465 |
| C17 | H43 | 1.080949 |
| C18 | H44 | 1.082243 |
| C19 | H45 | 1.080747 |
| C20 | C22 | 1.491167 |
| C22 | C24 | 1.403406 |
| C22 | C25 | 1.390957 |
| C24 | C26 | 1.387552 |
| C24 | C27 | 1.507012 |
| C25 | C29 | 1.385627 |
| C25 | H46 | 1.081572 |
| C26 | C30 | 1.387612 |
| C26 | H47 | 1.080843 |
| C28 | H48 | 1.090693 |
| C28 | H49 | 1.088596 |
| C28 | C31 | 1.508709 |
| C29 | C30 | 1.381959 |
| C29 | H50 | 1.081567 |
| C30 | H51 | 1.081626 |
| C31 | H53 | 1.098103 |
| C31 | H52 | 1.099827 |
| C32 | H56 | 1.096794 |
| C32 | H55 | 1.097121 |
| C32 | H54 | 1.089523 |
Solvation input
| CPCM Dielectric | -0.03716725Eh |
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 | -1584.35662735 | Eh |
| Nuclear Repulsion | 3447.48334306 | Eh |
| Electronic Energy | -5031.83997041 | Eh |
| One Electron Energy | -9026.02857636 | Eh |
| Two Electron Energy | 3994.18860595 | Eh |
| Potential Energy | -3162.25013432 | Eh |
| Kinetic Energy | 1577.89350698 | Eh |
| Virial Ratio | 2.00409604 | |
| Dispersion correction | -0.034543162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.05102 | -48.85677 | -0.80575 |
| y | -23.41589 | 22.60611 | -0.80978 |
| z | -29.17699 | 26.71401 | -2.46298 |
| μ [Debye] | 6.90099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35662735 | Eh |
| Final Single Point Energy | -1584.39117051 | |
| CPCM Dielectric | -0.03716725 | Eh |
| Nuclear Repulsion | 3447.48334306 | Eh |
| Dispersion correction | -0.034543162 | Eh |
Report data
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