GENERAL INFO
| Title: | 4e_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479897 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C26H24F3NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.091022 |
| C1 | H31 | 1.089539 |
| C1 | C2 | 1.499506 |
| C1 | H33 | 1.092592 |
| C2 | N30 | 1.336955 |
| C2 | C3 | 1.386211 |
| C3 | C4 | 1.384598 |
| C3 | H34 | 1.082706 |
| C4 | C5 | 1.384711 |
| C4 | H35 | 1.084720 |
| C5 | C6 | 1.461854 |
| C5 | C29 | 1.402842 |
| C6 | C22 | 1.330588 |
| C6 | H36 | 1.084811 |
| C7 | C8 | 1.324737 |
| C7 | H38 | 1.083488 |
| C7 | H37 | 1.083844 |
| C8 | C9 | 1.507701 |
| C8 | H39 | 1.087412 |
| C9 | C10 | 1.534153 |
| C9 | C21 | 1.556221 |
| C9 | H40 | 1.093974 |
| C10 | C11 | 1.554689 |
| C10 | H41 | 1.086486 |
| C10 | H42 | 1.089141 |
| C11 | C20 | 1.549757 |
| C11 | C12 | 1.531577 |
| C11 | C16 | 1.534162 |
| C12 | O15 | 1.201446 |
| C12 | O13 | 1.331465 |
| O13 | C14 | 1.425595 |
| C14 | H44 | 1.089742 |
| C14 | H43 | 1.086479 |
| C14 | H45 | 1.089857 |
| C16 | O19 | 1.201982 |
| C16 | O17 | 1.332097 |
| O17 | C18 | 1.429467 |
| C18 | H46 | 1.089469 |
| C18 | H47 | 1.089625 |
| C18 | H48 | 1.086286 |
| C20 | H49 | 1.092914 |
| C20 | C29 | 1.515798 |
| C20 | C21 | 1.533894 |
| C21 | C22 | 1.505328 |
| C21 | H50 | 1.092758 |
| C22 | C23 | 1.489707 |
| C23 | C28 | 1.391992 |
| C23 | C24 | 1.399621 |
| C24 | C51 | 1.509587 |
| C24 | C25 | 1.388566 |
| C25 | C26 | 1.384723 |
| C25 | H52 | 1.081441 |
| C26 | H53 | 1.082721 |
| C26 | C27 | 1.384500 |
| C27 | C28 | 1.385679 |
| C27 | H54 | 1.083301 |
| C28 | H55 | 1.083194 |
| C29 | N30 | 1.319630 |
| C51 | F56 | 1.342365 |
| C51 | F58 | 1.341942 |
| C51 | F57 | 1.345830 |
Solvation input
| CPCM Dielectric | -0.01393196938984Eh |
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 | -1660.58378425617116 | Eh |
| Nuclear Repulsion | 3863.35922172158917 | Eh |
| Electronic Energy | -5523.92905010440700 | Eh |
| One Electron Energy | -9960.69500701635661 | Eh |
| Two Electron Energy | 4436.76595691194962 | Eh |
| Potential Energy | -3314.40970708907662 | Eh |
| Kinetic Energy | 1653.82592283290569 | Eh |
| Virial Ratio | 2.00408619875282 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.939437747 | -20.548651625 | -0.609213878 |
| y | 12.120186248 | -12.410933492 | -0.290747244 |
| z | -27.686608005 | 27.023471059 | -0.663136947 |
| μ [Debye] | 2.405226128 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1660.58378426 | Eh |
| Dispersion correction | -0.03850493 | Eh |
| Final Single Point Energy | -1660.62248931 | Eh |
| CPCM Dielectric | -0.01393197 | Eh |
| Nuclear Repulsion | 3863.35922172 | Eh |
| Zero point vibrational energy | 0.45814455 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -1660.13263186 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05022361 | Eh |
| Rotational entropy | 0.01737852 | Eh |
| Translational entropy | 0.02106745 | Eh |
| Final entropy | 0.08866958 | Eh |
| Final Gibbs free energy | -1660.22130144 | Eh |
Report data
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