GENERAL INFO
| Title: | Silafluofen_CONF230_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408746 |
| 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 | C9 | 1.881241 |
| Si1 | C7 | 1.884171 |
| Si1 | C8 | 1.882252 |
| Si1 | C5 | 1.893283 |
| F2 | C21 | 1.340521 |
| O3 | C16 | 1.345266 |
| O3 | C22 | 1.421825 |
| O4 | C24 | 1.369515 |
| O4 | C19 | 1.366023 |
| C5 | H31 | 1.095061 |
| C5 | H30 | 1.095103 |
| C5 | C6 | 1.534234 |
| C6 | C10 | 1.524059 |
| C6 | H32 | 1.092471 |
| C6 | H33 | 1.094784 |
| C7 | C12 | 1.394347 |
| C7 | C11 | 1.401090 |
| C8 | H36 | 1.092541 |
| C8 | H35 | 1.092176 |
| C8 | H34 | 1.092248 |
| C9 | H38 | 1.092143 |
| C9 | H37 | 1.091988 |
| C9 | H39 | 1.092495 |
| C10 | C13 | 1.510511 |
| C10 | H40 | 1.094704 |
| C10 | H41 | 1.094627 |
| C11 | H42 | 1.084434 |
| C11 | C14 | 1.382303 |
| C12 | H43 | 1.084623 |
| C12 | C15 | 1.391213 |
| C13 | C17 | 1.392755 |
| C13 | C18 | 1.394491 |
| C14 | C16 | 1.396475 |
| C14 | H44 | 1.083663 |
| C15 | H45 | 1.081823 |
| C15 | C16 | 1.393095 |
| C17 | H46 | 1.082807 |
| C17 | C19 | 1.385983 |
| C18 | C20 | 1.386198 |
| C18 | H47 | 1.083446 |
| C19 | C21 | 1.385493 |
| C20 | C21 | 1.378737 |
| C20 | H48 | 1.082669 |
| C22 | H50 | 1.094271 |
| C22 | H49 | 1.095677 |
| C22 | C23 | 1.508298 |
| C23 | H51 | 1.090145 |
| C23 | H52 | 1.090828 |
| C23 | H53 | 1.090452 |
| C24 | C25 | 1.388217 |
| C24 | C26 | 1.388374 |
| C25 | C27 | 1.388639 |
| C25 | H54 | 1.083202 |
| C26 | H55 | 1.082981 |
| C26 | C28 | 1.386896 |
| C27 | H56 | 1.082502 |
| C27 | C29 | 1.388050 |
| C28 | C29 | 1.388721 |
| C28 | H57 | 1.082522 |
| C29 | H58 | 1.082067 |
Solvation input
| CPCM Dielectric | -0.02204278Eh |
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 | -1510.06882214 | Eh |
| Nuclear Repulsion | 2997.27630384 | Eh |
| Electronic Energy | -4507.34512598 | Eh |
| One Electron Energy | -8025.47681837 | Eh |
| Two Electron Energy | 3518.13169239 | Eh |
| Potential Energy | -3013.97453358 | Eh |
| Kinetic Energy | 1503.90571145 | Eh |
| Virial Ratio | 2.00409807 | |
| Dispersion correction | -0.034869667 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.23113 | 14.99508 | -0.23605 |
| y | 17.25451 | -17.43308 | -0.17857 |
| z | 10.41200 | -10.15045 | 0.26155 |
| μ [Debye] | 1.00398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06882214 | Eh |
| Final Single Point Energy | -1510.1036918 | |
| CPCM Dielectric | -0.02204278 | Eh |
| Nuclear Repulsion | 2997.27630384 | Eh |
| Dispersion correction | -0.034869667 | Eh |
Report data
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