GENERAL INFO
| Title: | TS-4f_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479908 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C27H23F6NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H33 | 1.090970 |
| C1 | H32 | 1.092465 |
| C1 | C2 | 1.499630 |
| C1 | H31 | 1.089412 |
| C2 | N30 | 1.332034 |
| C2 | C3 | 1.390566 |
| C3 | C4 | 1.380696 |
| C3 | H34 | 1.082732 |
| C4 | H35 | 1.084788 |
| C4 | C5 | 1.389828 |
| C5 | C6 | 1.466470 |
| C5 | C29 | 1.394852 |
| C6 | C22 | 1.390917 |
| C6 | H36 | 1.081172 |
| C7 | H37 | 1.081592 |
| C7 | H38 | 1.083600 |
| C7 | C8 | 1.380979 |
| C8 | H39 | 1.086190 |
| C8 | C9 | 1.389822 |
| C9 | C10 | 1.502739 |
| C9 | H40 | 1.088086 |
| C10 | H41 | 1.089660 |
| C10 | C11 | 1.527368 |
| C10 | H42 | 1.090793 |
| C11 | C20 | 1.549971 |
| C11 | C16 | 1.534118 |
| C11 | C12 | 1.532415 |
| C12 | O15 | 1.201028 |
| C12 | O13 | 1.329427 |
| O13 | C14 | 1.428214 |
| C14 | H44 | 1.089864 |
| C14 | H43 | 1.086252 |
| C14 | H45 | 1.089556 |
| C16 | O19 | 1.201978 |
| C16 | O17 | 1.331028 |
| O17 | C18 | 1.430795 |
| C18 | H48 | 1.086116 |
| C18 | H47 | 1.089492 |
| C18 | H46 | 1.089337 |
| C20 | C21 | 1.513042 |
| C20 | H49 | 1.093666 |
| C20 | C29 | 1.513556 |
| C21 | H50 | 1.082798 |
| C21 | C22 | 1.387567 |
| C22 | C23 | 1.484152 |
| C23 | C24 | 1.403542 |
| C23 | C28 | 1.396927 |
| C24 | C25 | 1.388640 |
| C24 | C51 | 1.514882 |
| C25 | C26 | 1.381604 |
| C25 | H52 | 1.080537 |
| C26 | C53 | 1.503568 |
| C26 | C27 | 1.385357 |
| C27 | C28 | 1.380314 |
| C27 | H54 | 1.083152 |
| C28 | H55 | 1.080577 |
| C29 | N30 | 1.326793 |
| C51 | F56 | 1.336898 |
| C51 | F57 | 1.348764 |
| C51 | F58 | 1.342478 |
| C53 | F61 | 1.345486 |
| C53 | F59 | 1.338421 |
| C53 | F60 | 1.343251 |
Solvation input
| CPCM Dielectric | -0.01389222783249Eh |
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 | -1997.63115045287441 | Eh |
| Nuclear Repulsion | 4574.63442504396244 | Eh |
| Electronic Energy | -6572.25167134405547 | Eh |
| One Electron Energy | -11847.61239083439250 | Eh |
| Two Electron Energy | 5275.36071949033703 | Eh |
| Potential Energy | -3987.39496598427695 | Eh |
| Kinetic Energy | 1989.76381553140254 | Eh |
| Virial Ratio | 2.00395390390561 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.512892910 | -59.420883651 | 1.092009259 |
| y | 29.135917951 | -28.848244789 | 0.287673162 |
| z | -25.359530873 | 24.521885800 | -0.837645073 |
| μ [Debye] | 3.573816200 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -1997.63115045 | Eh |
| Dispersion correction | -0.04116836 | Eh |
| Final Single Point Energy | -1997.67681367 | Eh |
| CPCM Dielectric | -0.01389223 | Eh |
| Nuclear Repulsion | 4574.63442504 | Eh |
| Zero point vibrational energy | 0.46100893 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -1997.18118666 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05534529 | Eh |
| Rotational entropy | 0.01789253 | Eh |
| Translational entropy | 0.02125826 | Eh |
| Final entropy | 0.09449608 | Eh |
| Final Gibbs free energy | -1997.27568274 | Eh |
Report data
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