GENERAL INFO
| Title: | Silafluofen_CONF221_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444842 |
| 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 | 1.884311 |
| Si1 | C5 | 1.888163 |
| Si1 | C7 | 1.876008 |
| Si1 | C8 | 1.884734 |
| F2 | C21 | 1.338965 |
| O3 | C22 | 1.413633 |
| O3 | C16 | 1.345721 |
| O4 | C19 | 1.359941 |
| O4 | C24 | 1.364092 |
| C5 | H30 | 1.095446 |
| C5 | C6 | 1.534801 |
| C5 | H31 | 1.093477 |
| C6 | C10 | 1.532402 |
| C6 | H32 | 1.095944 |
| C6 | H33 | 1.092670 |
| C7 | C11 | 1.393023 |
| C7 | C12 | 1.397167 |
| C8 | H34 | 1.091482 |
| C8 | H36 | 1.090658 |
| C8 | H35 | 1.091212 |
| C9 | H37 | 1.091446 |
| C9 | H39 | 1.090986 |
| C9 | H38 | 1.091369 |
| C10 | C13 | 1.504319 |
| C10 | H41 | 1.093436 |
| C10 | H40 | 1.093017 |
| C11 | H42 | 1.084810 |
| C11 | C14 | 1.386465 |
| C12 | H43 | 1.084191 |
| C12 | C15 | 1.382293 |
| C13 | C18 | 1.392956 |
| C13 | C17 | 1.388832 |
| C14 | H44 | 1.081292 |
| C14 | C16 | 1.392234 |
| C15 | H45 | 1.082643 |
| C15 | C16 | 1.394170 |
| C17 | H46 | 1.083894 |
| C17 | C19 | 1.390356 |
| C18 | H47 | 1.082595 |
| C18 | C20 | 1.382749 |
| C19 | C21 | 1.385010 |
| C20 | C21 | 1.379411 |
| C20 | H48 | 1.081775 |
| C22 | C23 | 1.510837 |
| C22 | H50 | 1.096829 |
| C22 | H49 | 1.095058 |
| C23 | H52 | 1.089573 |
| C23 | H51 | 1.089780 |
| C23 | H53 | 1.089549 |
| C24 | C26 | 1.387911 |
| C24 | C25 | 1.389438 |
| C25 | C27 | 1.386705 |
| C25 | H54 | 1.082481 |
| C26 | H55 | 1.082086 |
| C26 | C28 | 1.386011 |
| C27 | C29 | 1.387258 |
| C27 | H56 | 1.082100 |
| C28 | H57 | 1.082150 |
| C28 | C29 | 1.387065 |
| C29 | H58 | 1.081634 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04755179 | Eh |
| Nuclear Repulsion | 2954.88636876 | Eh |
| Electronic Energy | -4464.93392055 | Eh |
| One Electron Energy | -7939.38085769 | Eh |
| Two Electron Energy | 3474.44693714 | Eh |
| Potential Energy | -3014.01235293 | Eh |
| Kinetic Energy | 1503.96480114 | Eh |
| Virial Ratio | 2.00404448 | |
| Dispersion correction | -0.033219591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.79149 | 21.55332 | -0.23817 |
| y | 1.34553 | -1.51144 | -0.16590 |
| z | 4.30664 | -4.82227 | -0.51562 |
| μ [Debye] | 1.50399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04755179 | Eh |
| Final Single Point Energy | -1510.08077138 | |
| Nuclear Repulsion | 2954.88636876 | Eh |
| Dispersion correction | -0.033219591 | Eh |
Report data
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