GENERAL INFO
| Title: | Silafluofen_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408619 |
| 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 | C8 | 1.882448 |
| Si1 | C7 | 1.884710 |
| Si1 | C9 | 1.884108 |
| Si1 | C5 | 1.905399 |
| F2 | C21 | 1.339532 |
| O3 | C16 | 1.349222 |
| O3 | C22 | 1.423692 |
| O4 | C24 | 1.366128 |
| O4 | C19 | 1.365634 |
| C5 | C6 | 1.527832 |
| C5 | H30 | 1.096094 |
| C5 | H31 | 1.095126 |
| C6 | H32 | 1.093801 |
| C6 | H33 | 1.094742 |
| C6 | C10 | 1.530636 |
| C7 | C11 | 1.398021 |
| C7 | C12 | 1.396187 |
| C8 | H34 | 1.091957 |
| C8 | H35 | 1.092138 |
| C8 | H36 | 1.092874 |
| C9 | H39 | 1.092071 |
| C9 | H38 | 1.092768 |
| C9 | H37 | 1.092482 |
| C10 | H40 | 1.093649 |
| C10 | H41 | 1.092720 |
| C10 | C13 | 1.502100 |
| C11 | H42 | 1.084183 |
| C11 | C14 | 1.384586 |
| C12 | H43 | 1.085065 |
| C12 | C15 | 1.389039 |
| C13 | C18 | 1.390995 |
| C13 | C17 | 1.393007 |
| C14 | C16 | 1.394209 |
| C14 | H44 | 1.083555 |
| C15 | H45 | 1.082215 |
| C15 | C16 | 1.393710 |
| C17 | H46 | 1.085103 |
| C17 | C19 | 1.382929 |
| C18 | C20 | 1.389400 |
| C18 | H47 | 1.083078 |
| C19 | C21 | 1.386647 |
| C20 | H48 | 1.082577 |
| C20 | C21 | 1.378346 |
| C22 | C23 | 1.513477 |
| C22 | H49 | 1.092938 |
| C22 | H50 | 1.090120 |
| C23 | H53 | 1.090751 |
| C23 | H52 | 1.090483 |
| C23 | H51 | 1.090920 |
| C24 | C25 | 1.390674 |
| C24 | C26 | 1.389510 |
| C25 | H54 | 1.082932 |
| C25 | C27 | 1.385128 |
| C26 | C28 | 1.389443 |
| C26 | H55 | 1.081955 |
| C27 | C29 | 1.389694 |
| C27 | H56 | 1.082516 |
| C28 | C29 | 1.386271 |
| C28 | H57 | 1.082506 |
| C29 | H58 | 1.081928 |
Solvation input
| CPCM Dielectric | -0.02290040Eh |
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 | -1510.06660096 | Eh |
| Nuclear Repulsion | 2993.61839504 | Eh |
| Electronic Energy | -4503.68499600 | Eh |
| One Electron Energy | -8017.70348599 | Eh |
| Two Electron Energy | 3514.01848999 | Eh |
| Potential Energy | -3013.98006953 | Eh |
| Kinetic Energy | 1503.91346857 | Eh |
| Virial Ratio | 2.00409141 | |
| Dispersion correction | -0.035105197 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.67492 | 19.80534 | -0.86959 |
| y | 30.26034 | -29.12693 | 1.13341 |
| z | -3.00912 | 2.09438 | -0.91475 |
| μ [Debye] | 4.31174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06660096 | Eh |
| Final Single Point Energy | -1510.10170616 | |
| CPCM Dielectric | -0.0229004 | Eh |
| Nuclear Repulsion | 2993.61839504 | Eh |
| Dispersion correction | -0.035105197 | Eh |
Report data
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