GENERAL INFO
| Title: | Silafluofen_CONF315_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415676 |
| 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 | C7 | 1.877860 |
| Si1 | C9 | 1.884344 |
| Si1 | C8 | 1.884852 |
| Si1 | C5 | 1.893852 |
| F2 | C21 | 1.334517 |
| O3 | C16 | 1.347481 |
| O3 | C22 | 1.412308 |
| O4 | C19 | 1.358543 |
| O4 | C24 | 1.367157 |
| C5 | H31 | 1.096369 |
| C5 | C6 | 1.526282 |
| C5 | H30 | 1.095829 |
| C6 | H33 | 1.093954 |
| C6 | H32 | 1.094486 |
| C6 | C10 | 1.532068 |
| C7 | C12 | 1.390091 |
| C7 | C11 | 1.400557 |
| C8 | H35 | 1.091054 |
| C8 | H36 | 1.091196 |
| C8 | H34 | 1.091240 |
| C9 | H39 | 1.091214 |
| C9 | H38 | 1.090767 |
| C9 | H37 | 1.091394 |
| C10 | H41 | 1.094156 |
| C10 | C13 | 1.502620 |
| C10 | H40 | 1.093092 |
| C11 | H42 | 1.085003 |
| C11 | C14 | 1.379188 |
| C12 | H43 | 1.083754 |
| C12 | C15 | 1.390939 |
| C13 | C17 | 1.390939 |
| C13 | C18 | 1.388951 |
| C14 | H44 | 1.082174 |
| C14 | C16 | 1.395806 |
| C15 | H45 | 1.081511 |
| C15 | C16 | 1.390244 |
| C17 | H46 | 1.083829 |
| C17 | C19 | 1.385389 |
| C18 | H47 | 1.082699 |
| C18 | C20 | 1.388315 |
| C19 | C21 | 1.389189 |
| C20 | H48 | 1.081827 |
| C20 | C21 | 1.378475 |
| C22 | C23 | 1.510450 |
| C22 | H49 | 1.097054 |
| C22 | H50 | 1.096690 |
| C23 | H53 | 1.089623 |
| C23 | H52 | 1.089298 |
| C23 | H51 | 1.089762 |
| C24 | C26 | 1.386161 |
| C24 | C25 | 1.389753 |
| C25 | C27 | 1.384188 |
| C25 | H54 | 1.082167 |
| C26 | C28 | 1.387317 |
| C26 | H55 | 1.082029 |
| C27 | H56 | 1.081041 |
| C27 | C29 | 1.387704 |
| C28 | H57 | 1.082069 |
| C28 | C29 | 1.386505 |
| C29 | H58 | 1.081299 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05001062 | Eh |
| Nuclear Repulsion | 2877.73849538 | Eh |
| Electronic Energy | -4387.78850600 | Eh |
| One Electron Energy | -7784.64501959 | Eh |
| Two Electron Energy | 3396.85651359 | Eh |
| Potential Energy | -3014.01791865 | Eh |
| Kinetic Energy | 1503.96790803 | Eh |
| Virial Ratio | 2.00404404 | |
| Dispersion correction | -0.031025067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.13659 | 16.66091 | -0.47568 |
| y | 32.35391 | -31.25325 | 1.10066 |
| z | 3.53082 | -3.20502 | 0.32580 |
| μ [Debye] | 3.15824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05001062 | Eh |
| Final Single Point Energy | -1510.08103569 | |
| Nuclear Repulsion | 2877.73849538 | Eh |
| Dispersion correction | -0.031025067 | Eh |
Report data
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