GENERAL INFO
| Title: | TS-4e_S0_IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479907 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C26H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H33 | 1.091017 |
| C1 | H32 | 1.092473 |
| C1 | C2 | 1.499821 |
| C1 | H31 | 1.089460 |
| C2 | N30 | 1.332045 |
| C2 | C3 | 1.390402 |
| C3 | C4 | 1.380865 |
| C3 | H34 | 1.082796 |
| C4 | H35 | 1.084798 |
| C4 | C5 | 1.389826 |
| C5 | C6 | 1.466270 |
| C5 | C29 | 1.394959 |
| C6 | C22 | 1.390747 |
| C6 | H36 | 1.081150 |
| C7 | H37 | 1.081624 |
| C7 | H38 | 1.083623 |
| C7 | C8 | 1.380753 |
| C8 | C9 | 1.390002 |
| C8 | H39 | 1.086036 |
| C9 | C10 | 1.502754 |
| C9 | H40 | 1.088074 |
| C10 | C11 | 1.527369 |
| C10 | H42 | 1.090825 |
| C10 | H41 | 1.089674 |
| C11 | C12 | 1.532262 |
| C11 | C16 | 1.534084 |
| C11 | C20 | 1.550138 |
| C12 | O15 | 1.201110 |
| C12 | O13 | 1.329752 |
| O13 | C14 | 1.427979 |
| C14 | H44 | 1.089886 |
| C14 | H43 | 1.086286 |
| C14 | H45 | 1.089589 |
| C16 | O19 | 1.201886 |
| C16 | O17 | 1.331535 |
| O17 | C18 | 1.430485 |
| C18 | H48 | 1.086161 |
| C18 | H47 | 1.089513 |
| C18 | H46 | 1.089383 |
| C20 | H49 | 1.093703 |
| C20 | C29 | 1.513305 |
| C20 | C21 | 1.513061 |
| C21 | C22 | 1.387634 |
| C21 | H50 | 1.082758 |
| C22 | C23 | 1.485681 |
| C23 | C24 | 1.405153 |
| C23 | C28 | 1.395477 |
| C24 | C25 | 1.389684 |
| C24 | C51 | 1.512958 |
| C25 | C26 | 1.383901 |
| C25 | H52 | 1.081459 |
| C26 | H53 | 1.082710 |
| C26 | C27 | 1.383533 |
| C27 | C28 | 1.384550 |
| C27 | H54 | 1.083396 |
| C28 | H55 | 1.081130 |
| C29 | N30 | 1.326945 |
| C51 | F56 | 1.338526 |
| C51 | F57 | 1.350671 |
| C51 | F58 | 1.343734 |
Solvation input
| CPCM Dielectric | -0.01362478664801Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1660.52146204089445 | Eh |
| Nuclear Repulsion | 3851.97442047793220 | Eh |
| Electronic Energy | -5512.48228701854259 | Eh |
| One Electron Energy | -9937.30999029055238 | Eh |
| Two Electron Energy | 4424.82770327200978 | Eh |
| Potential Energy | -3314.25228505646191 | Eh |
| Kinetic Energy | 1653.73082301556747 | Eh |
| Virial Ratio | 2.00410625413206 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.982913755 | -29.820491867 | 0.162421888 |
| y | 0.135854280 | -0.909463715 | -0.773609435 |
| z | -18.911201893 | 18.289425982 | -0.621775911 |
| μ [Debye] | 2.556318121 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1660.52146204 | Eh |
| Dispersion correction | -0.03908349 | Eh |
| Final Single Point Energy | -1660.56054553 | Eh |
| CPCM Dielectric | -0.01362479 | Eh |
| Nuclear Repulsion | 3851.97442048 | Eh |
| Zero point vibrational energy | 0.45643735 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1660.07320322 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04812362 | Eh |
| Rotational entropy | 0.01740312 | Eh |
| Translational entropy | 0.02106745 | Eh |
| Final entropy | 0.08659418 | Eh |
| Final Gibbs free energy | -1660.1597974 | Eh |
Report data
This HTML file
