GENERAL INFO
| Title: | Silafluofen_CONF24_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415688 |
| 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 | 1.885706 |
| Si1 | C7 | 1.880665 |
| Si1 | C9 | 1.886390 |
| Si1 | C5 | 1.907631 |
| F2 | C21 | 1.334566 |
| O3 | C16 | 1.343528 |
| O3 | C22 | 1.410897 |
| O4 | C24 | 1.363428 |
| O4 | C19 | 1.361863 |
| C5 | H30 | 1.094484 |
| C5 | C6 | 1.528034 |
| C5 | H31 | 1.095870 |
| C6 | H33 | 1.093192 |
| C6 | C10 | 1.530530 |
| C6 | H32 | 1.094401 |
| C7 | C12 | 1.391562 |
| C7 | C11 | 1.401387 |
| C8 | H34 | 1.091444 |
| C8 | H35 | 1.090591 |
| C8 | H36 | 1.091613 |
| C9 | H37 | 1.091510 |
| C9 | H39 | 1.091133 |
| C9 | H38 | 1.091466 |
| C10 | H40 | 1.093372 |
| C10 | H41 | 1.093204 |
| C10 | C13 | 1.501524 |
| C11 | H42 | 1.085009 |
| C11 | C14 | 1.380883 |
| C12 | C15 | 1.389695 |
| C12 | H43 | 1.083771 |
| C13 | C17 | 1.391606 |
| C13 | C18 | 1.389780 |
| C14 | C16 | 1.397059 |
| C14 | H44 | 1.082799 |
| C15 | C16 | 1.391440 |
| C15 | H45 | 1.081307 |
| C17 | C19 | 1.384711 |
| C17 | H46 | 1.085478 |
| C18 | C20 | 1.387435 |
| C18 | H47 | 1.082855 |
| C19 | C21 | 1.388005 |
| C20 | H48 | 1.081855 |
| C20 | C21 | 1.379538 |
| C22 | C23 | 1.511176 |
| C22 | H49 | 1.097052 |
| C22 | H50 | 1.096814 |
| C23 | H51 | 1.089548 |
| C23 | H52 | 1.089745 |
| C23 | H53 | 1.089415 |
| C24 | C26 | 1.389337 |
| C24 | C25 | 1.388499 |
| C25 | H54 | 1.081953 |
| C25 | C27 | 1.383260 |
| C26 | C28 | 1.387414 |
| C26 | H55 | 1.081644 |
| C27 | C29 | 1.387958 |
| C27 | H56 | 1.082000 |
| C28 | C29 | 1.386032 |
| C28 | H57 | 1.082161 |
| C29 | H58 | 1.081462 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04759676 | Eh |
| Nuclear Repulsion | 3001.89659535 | Eh |
| Electronic Energy | -4511.94419211 | Eh |
| One Electron Energy | -8033.20197105 | Eh |
| Two Electron Energy | 3521.25777894 | Eh |
| Potential Energy | -3014.00226448 | Eh |
| Kinetic Energy | 1503.95466772 | Eh |
| Virial Ratio | 2.00405127 | |
| Dispersion correction | -0.035326158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.07482 | 19.46383 | -0.61098 |
| y | 24.44069 | -23.78185 | 0.65884 |
| z | 3.15928 | -3.29412 | -0.13485 |
| μ [Debye] | 2.30948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04759676 | Eh |
| Final Single Point Energy | -1510.08292292 | |
| Nuclear Repulsion | 3001.89659535 | Eh |
| Dispersion correction | -0.035326158 | Eh |
Report data
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