GENERAL INFO
| Title: | 4b-F_DCM_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330927 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C25H27FO6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.390415 |
| C1 | H33 | 1.085919 |
| C1 | C2 | 1.396341 |
| C2 | C3 | 1.527352 |
| C2 | C29 | 1.392148 |
| C3 | C17 | 1.528240 |
| C3 | F16 | 1.447529 |
| C3 | C4 | 1.526082 |
| C4 | C13 | 1.411727 |
| C4 | C5 | 1.410477 |
| C5 | O6 | 1.358500 |
| C5 | C8 | 1.400565 |
| O6 | C7 | 1.430171 |
| C7 | H35 | 1.096910 |
| C7 | H34 | 1.096963 |
| C7 | H36 | 1.091033 |
| C8 | H37 | 1.079505 |
| C8 | C9 | 1.391129 |
| C9 | O10 | 1.363073 |
| C9 | C12 | 1.392680 |
| O10 | C11 | 1.432653 |
| C11 | H40 | 1.096892 |
| C11 | H39 | 1.090825 |
| C11 | H38 | 1.096800 |
| C12 | C13 | 1.393837 |
| C12 | H41 | 1.082021 |
| C13 | O14 | 1.358755 |
| O14 | C15 | 1.429930 |
| C15 | H44 | 1.096906 |
| C15 | H43 | 1.096799 |
| C15 | H42 | 1.091445 |
| C17 | C26 | 1.409760 |
| C17 | C18 | 1.409425 |
| C18 | C21 | 1.399416 |
| C18 | O19 | 1.359212 |
| O19 | C20 | 1.429800 |
| C20 | H47 | 1.097017 |
| C20 | H45 | 1.091135 |
| C20 | H46 | 1.097060 |
| C21 | H48 | 1.079557 |
| C21 | C22 | 1.391815 |
| C22 | O23 | 1.364026 |
| C22 | C25 | 1.392180 |
| O23 | C24 | 1.432346 |
| C24 | H50 | 1.090858 |
| C24 | H49 | 1.096888 |
| C24 | H51 | 1.096961 |
| C25 | C26 | 1.394869 |
| C25 | H52 | 1.082132 |
| C26 | O27 | 1.358438 |
| O27 | C28 | 1.429328 |
| C28 | H53 | 1.096995 |
| C28 | H55 | 1.091486 |
| C28 | H54 | 1.096924 |
| C29 | C30 | 1.392808 |
| C29 | H56 | 1.086386 |
| C30 | H57 | 1.086790 |
| C30 | C31 | 1.392559 |
| C31 | H58 | 1.086609 |
| C31 | C32 | 1.394657 |
| C32 | H59 | 1.086850 |
Solvation input
| CPCM Dielectric | -0.03251016Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| F | 1.7640 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1519.76415011 | Eh |
| Nuclear Repulsion | 3530.66401121 | Eh |
| Electronic Energy | -5050.42816132 | Eh |
| One Electron Energy | -9105.34512866 | Eh |
| Two Electron Energy | 4054.91696734 | Eh |
| Potential Energy | -3032.84899784 | Eh |
| Kinetic Energy | 1513.08484773 | Eh |
| Virial Ratio | 2.00441436 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.04699 | 2.45581 | -0.59118 |
| y | 6.82055 | -5.86953 | 0.95103 |
| z | 5.17078 | -3.98866 | 1.18212 |
| μ [Debye] | 4.13879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1519.76415011 | Eh |
| Final Single Point Energy | -1519.76035495 | |
| CPCM Dielectric | -0.03251016 | Eh |
| Nuclear Repulsion | 3530.66401121 | Eh |
Report data
This HTML file
