GENERAL INFO
| Title: | Silafluofen_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404664 |
| 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 | 1.876502 |
| Si1 | C9 | 1.886577 |
| Si1 | C8 | 1.886509 |
| Si1 | C5 | 1.900091 |
| F2 | C21 | 1.334308 |
| O3 | C16 | 1.344538 |
| O3 | C22 | 1.410718 |
| O4 | C24 | 1.361178 |
| O4 | C19 | 1.362521 |
| C5 | H30 | 1.095033 |
| C5 | C6 | 1.528923 |
| C5 | H31 | 1.095165 |
| C6 | C10 | 1.530458 |
| C6 | H33 | 1.093544 |
| C6 | H32 | 1.094750 |
| C7 | C12 | 1.390774 |
| C7 | C11 | 1.400497 |
| C8 | H36 | 1.091278 |
| C8 | H34 | 1.090840 |
| C8 | H35 | 1.091019 |
| C9 | H39 | 1.090542 |
| C9 | H38 | 1.091278 |
| C9 | H37 | 1.091410 |
| C10 | H40 | 1.092825 |
| C10 | H41 | 1.093995 |
| C10 | C13 | 1.504641 |
| C11 | H42 | 1.084674 |
| C11 | C14 | 1.379361 |
| C12 | H43 | 1.084190 |
| C12 | C15 | 1.390585 |
| C13 | C17 | 1.389943 |
| C13 | C18 | 1.392212 |
| C14 | H44 | 1.082621 |
| C14 | C16 | 1.396146 |
| C15 | C16 | 1.391762 |
| C15 | H45 | 1.081332 |
| C17 | H46 | 1.083114 |
| C17 | C19 | 1.385707 |
| C18 | H47 | 1.082960 |
| C18 | C20 | 1.385012 |
| C19 | C21 | 1.386080 |
| C20 | H48 | 1.081591 |
| C20 | C21 | 1.379960 |
| C22 | C23 | 1.510966 |
| C22 | H50 | 1.097065 |
| C22 | H49 | 1.096953 |
| C23 | H51 | 1.089504 |
| C23 | H53 | 1.089549 |
| C23 | H52 | 1.089274 |
| C24 | C25 | 1.389736 |
| C24 | C26 | 1.388169 |
| C25 | H54 | 1.081545 |
| C25 | C27 | 1.382889 |
| C26 | C28 | 1.387868 |
| C26 | H55 | 1.081677 |
| C27 | C29 | 1.388868 |
| C27 | H56 | 1.081994 |
| C28 | C29 | 1.385716 |
| C28 | H57 | 1.082188 |
| C29 | H58 | 1.081256 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04884227 | Eh |
| Nuclear Repulsion | 3028.22600747 | Eh |
| Electronic Energy | -4538.27484973 | Eh |
| One Electron Energy | -8086.05533026 | Eh |
| Two Electron Energy | 3547.78048052 | Eh |
| Potential Energy | -3014.02496402 | Eh |
| Kinetic Energy | 1503.97612175 | Eh |
| Virial Ratio | 2.00403778 | |
| Dispersion correction | -0.035727764 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.09119 | 18.48734 | -0.60385 |
| y | 20.96108 | -20.55640 | 0.40468 |
| z | 7.97512 | -7.43214 | 0.54299 |
| μ [Debye] | 2.30622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04884227 | Eh |
| Final Single Point Energy | -1510.08457003 | |
| Nuclear Repulsion | 3028.22600747 | Eh |
| Dispersion correction | -0.035727764 | Eh |
Report data
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