GENERAL INFO
| Title: | Silafluofen_CONF454_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415658 |
| 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 | 1.879002 |
| Si1 | C8 | 1.886305 |
| Si1 | C9 | 1.884682 |
| Si1 | C5 | 1.888853 |
| F2 | C21 | 1.335192 |
| O3 | C22 | 1.411521 |
| O3 | C16 | 1.344155 |
| O4 | C19 | 1.357748 |
| O4 | C24 | 1.367923 |
| C5 | H31 | 1.094175 |
| C5 | C6 | 1.526380 |
| C5 | H30 | 1.096299 |
| C6 | C10 | 1.537066 |
| C6 | H32 | 1.094589 |
| C6 | H33 | 1.094126 |
| C7 | C12 | 1.400783 |
| C7 | C11 | 1.390784 |
| C8 | H36 | 1.091488 |
| C8 | H34 | 1.090726 |
| C8 | H35 | 1.091321 |
| C9 | H38 | 1.091283 |
| C9 | H37 | 1.091128 |
| C9 | H39 | 1.091383 |
| C10 | H41 | 1.093230 |
| C10 | C13 | 1.502158 |
| C10 | H40 | 1.092870 |
| C11 | H42 | 1.083845 |
| C11 | C14 | 1.390705 |
| C12 | H43 | 1.084956 |
| C12 | C15 | 1.380231 |
| C13 | C17 | 1.390418 |
| C13 | C18 | 1.390261 |
| C14 | H44 | 1.081533 |
| C14 | C16 | 1.391381 |
| C15 | H45 | 1.082437 |
| C15 | C16 | 1.396853 |
| C17 | H46 | 1.083383 |
| C17 | C19 | 1.387483 |
| C18 | H47 | 1.082963 |
| C18 | C20 | 1.386872 |
| C19 | C21 | 1.389165 |
| C20 | H48 | 1.081908 |
| C20 | C21 | 1.379314 |
| C22 | H49 | 1.096846 |
| C22 | H50 | 1.097009 |
| C22 | C23 | 1.510914 |
| C23 | H51 | 1.089744 |
| C23 | H52 | 1.089436 |
| C23 | H53 | 1.089362 |
| C24 | C25 | 1.387215 |
| C24 | C26 | 1.389976 |
| C25 | C27 | 1.386896 |
| C25 | H54 | 1.082057 |
| C26 | C28 | 1.386025 |
| C26 | H55 | 1.082208 |
| C27 | H56 | 1.082158 |
| C27 | C29 | 1.386909 |
| C28 | H57 | 1.082014 |
| C28 | C29 | 1.387310 |
| C29 | H58 | 1.081611 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04938512 | Eh |
| Nuclear Repulsion | 2883.70015044 | Eh |
| Electronic Energy | -4393.74953556 | Eh |
| One Electron Energy | -7796.59990965 | Eh |
| Two Electron Energy | 3402.85037408 | Eh |
| Potential Energy | -3013.99636112 | Eh |
| Kinetic Energy | 1503.94697600 | Eh |
| Virial Ratio | 2.00405760 | |
| Dispersion correction | -0.031184039 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.41467 | 13.91631 | -0.49836 |
| y | 32.26435 | -30.92277 | 1.34158 |
| z | -0.08694 | -0.30765 | -0.39459 |
| μ [Debye] | 3.77344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04938512 | Eh |
| Final Single Point Energy | -1510.08056916 | |
| Nuclear Repulsion | 2883.70015044 | Eh |
| Dispersion correction | -0.031184039 | Eh |
Report data
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