GENERAL INFO
| Title: | Silafluofen_CONF253_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444702 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C5 | 1.892417 |
| Si1 | C7 | 1.883622 |
| Si1 | C9 | 1.881358 |
| Si1 | C8 | 1.882131 |
| F2 | C21 | 1.340602 |
| O3 | C22 | 1.422212 |
| O3 | C16 | 1.345700 |
| O4 | C24 | 1.367137 |
| O4 | C19 | 1.365240 |
| C5 | H30 | 1.095059 |
| C5 | H31 | 1.095595 |
| C5 | C6 | 1.533439 |
| C6 | C10 | 1.523823 |
| C6 | H32 | 1.092477 |
| C6 | H33 | 1.095185 |
| C7 | C11 | 1.395059 |
| C7 | C12 | 1.399937 |
| C8 | H36 | 1.092148 |
| C8 | H34 | 1.092159 |
| C8 | H35 | 1.092595 |
| C9 | H37 | 1.092067 |
| C9 | H39 | 1.091979 |
| C9 | H38 | 1.092530 |
| C10 | H40 | 1.094786 |
| C10 | H41 | 1.094502 |
| C10 | C13 | 1.510670 |
| C11 | H42 | 1.084481 |
| C11 | C14 | 1.389845 |
| C12 | H43 | 1.084540 |
| C12 | C15 | 1.382940 |
| C13 | C18 | 1.394614 |
| C13 | C17 | 1.392514 |
| C14 | H44 | 1.081558 |
| C14 | C16 | 1.393406 |
| C15 | H45 | 1.083665 |
| C15 | C16 | 1.396543 |
| C17 | H46 | 1.083067 |
| C17 | C19 | 1.386175 |
| C18 | C20 | 1.386187 |
| C18 | H47 | 1.083439 |
| C19 | C21 | 1.385510 |
| C20 | H48 | 1.082637 |
| C20 | C21 | 1.378709 |
| C22 | H49 | 1.090067 |
| C22 | C23 | 1.513854 |
| C22 | H50 | 1.094065 |
| C23 | H53 | 1.090706 |
| C23 | H52 | 1.090989 |
| C23 | H51 | 1.090099 |
| C24 | C25 | 1.388399 |
| C24 | C26 | 1.389341 |
| C25 | C27 | 1.389420 |
| C25 | H54 | 1.083042 |
| C26 | C28 | 1.385565 |
| C26 | H55 | 1.083010 |
| C27 | H56 | 1.082557 |
| C27 | C29 | 1.387029 |
| C28 | H57 | 1.082531 |
| C28 | C29 | 1.389510 |
| C29 | H58 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.02429438Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.06712712 | Eh |
| Nuclear Repulsion | 3004.02570796 | Eh |
| Electronic Energy | -4514.09283508 | Eh |
| One Electron Energy | -8039.34963897 | Eh |
| Two Electron Energy | 3525.25680389 | Eh |
| Potential Energy | -3013.97149272 | Eh |
| Kinetic Energy | 1503.90436559 | Eh |
| Virial Ratio | 2.00409784 | |
| Dispersion correction | -0.034822031 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.86771 | 17.40999 | -0.45771 |
| y | 17.35052 | -17.79795 | -0.44743 |
| z | 18.40932 | -16.84291 | 1.56641 |
| μ [Debye] | 4.30108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06712712 | Eh |
| Final Single Point Energy | -1510.10194915 | |
| CPCM Dielectric | -0.02429438 | Eh |
| Nuclear Repulsion | 3004.02570796 | Eh |
| Dispersion correction | -0.034822031 | Eh |
Report data
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