GENERAL INFO
| Title: | /PFCA PFNA (Decarboxylated) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500827 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C8F17 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP D3 ) |
| Calculation type: | Single point Minimum |
| Method: | |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP D3 ) |
| Calculation type: | Single point |
| Method: | ( Grid 0.1 ) |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.566340 |
| C1 | F14 | 1.347035 |
| C1 | F15 | 1.346372 |
| C1 | C2 | 1.575026 |
| C2 | F13 | 1.352764 |
| C2 | C3 | 1.570598 |
| C2 | F12 | 1.349658 |
| C3 | F11 | 1.347195 |
| C3 | F10 | 1.350597 |
| C3 | C4 | 1.567793 |
| C4 | F9 | 1.349792 |
| C4 | F8 | 1.347477 |
| C4 | C22 | 1.563177 |
| C5 | C6 | 1.557017 |
| C5 | F17 | 1.369252 |
| C5 | F16 | 1.351056 |
| C6 | F19 | 1.413023 |
| C6 | C7 | 1.500942 |
| C6 | F18 | 1.370012 |
| C7 | F21 | 1.421139 |
| C7 | F20 | 1.427972 |
| C22 | F23 | 1.341198 |
| C22 | F24 | 1.335513 |
| C22 | F25 | 1.333640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2002.24616252122178 | Eh |
| Nuclear Repulsion | 2952.26659373457869 | Eh |
| Electronic Energy | -4954.51275185836130 | Eh |
| One Electron Energy | -8692.16006952135467 | Eh |
| Two Electron Energy | 3737.64731766299292 | Eh |
| Potential Energy | -3998.04013337727338 | Eh |
| Kinetic Energy | 1995.79397085605160 | Eh |
| Virial Ratio | 2.00323289465716 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.796490118 | 5.995115740 | 5.198625622 |
| y | 0.296101831 | -3.657277871 | -3.361176040 |
| z | 0.069341277 | -1.048114063 | -0.978772786 |
| μ [Debye] | 15.930648529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2002.24616252 | Eh |
| Dispersion correction | -0.04332101 | Eh |
| Final Single Point Energy | -2002.29609392 | Eh |
| Nuclear Repulsion | 2952.26659373 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.566340 |
| C1 | F14 | 1.347035 |
| C1 | F15 | 1.346372 |
| C1 | C2 | 1.575026 |
| C2 | F13 | 1.352764 |
| C2 | C3 | 1.570598 |
| C2 | F12 | 1.349658 |
| C3 | F11 | 1.347195 |
| C3 | F10 | 1.350597 |
| C3 | C4 | 1.567793 |
| C4 | F9 | 1.349792 |
| C4 | F8 | 1.347477 |
| C4 | C22 | 1.563177 |
| C5 | C6 | 1.557017 |
| C5 | F17 | 1.369252 |
| C5 | F16 | 1.351056 |
| C6 | F19 | 1.413023 |
| C6 | C7 | 1.500942 |
| C6 | F18 | 1.370012 |
| C7 | F21 | 1.421139 |
| C7 | F20 | 1.427972 |
| C22 | F23 | 1.341198 |
| C22 | F24 | 1.335513 |
| C22 | F25 | 1.333640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2002.25277469251250 | Eh |
| Nuclear Repulsion | 2922.78846474969441 | Eh |
| Electronic Energy | -4925.04123685860122 | Eh |
| One Electron Energy | -8632.88875885896232 | Eh |
| Two Electron Energy | 3707.84752200036110 | Eh |
| Potential Energy | -3997.71144352180681 | Eh |
| Kinetic Energy | 1995.45866882929431 | Eh |
| Virial Ratio | 2.00340478405759 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.796490118 | 5.995089680 | 5.198599562 |
| y | 0.296101831 | -3.657259305 | -3.361157475 |
| z | 0.069341277 | -1.048102214 | -0.978760937 |
| μ [Debye] | 15.930563577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2002.25277469 | Eh |
| Dispersion correction | -0.04332101 | Eh |
| Final Single Point Energy | -2002.2960957 | Eh |
| Nuclear Repulsion | 2922.78846475 | Eh |
| Zero point vibrational energy | 0.09391518 | Eh |
| Total enthalpy | -2002.177905 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03632859 | Eh |
| Rotational entropy | 0.01666374 | Eh |
| Translational entropy | 0.02090052 | Eh |
| Final entropy | 0.07389284 | Eh |
| Final Gibbs free energy | -2002.25179785 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.566340 |
| C1 | F14 | 1.347035 |
| C1 | F15 | 1.346372 |
| C1 | C2 | 1.575026 |
| C2 | F13 | 1.352764 |
| C2 | C3 | 1.570598 |
| C2 | F12 | 1.349658 |
| C3 | F11 | 1.347195 |
| C3 | F10 | 1.350597 |
| C3 | C4 | 1.567793 |
| C4 | F9 | 1.349792 |
| C4 | F8 | 1.347477 |
| C4 | C22 | 1.563177 |
| C5 | C6 | 1.557017 |
| C5 | F17 | 1.369252 |
| C5 | F16 | 1.351056 |
| C6 | F19 | 1.413023 |
| C6 | C7 | 1.500942 |
| C6 | F18 | 1.370012 |
| C7 | F21 | 1.421139 |
| C7 | F20 | 1.427972 |
| C22 | F23 | 1.341198 |
| C22 | F24 | 1.335513 |
| C22 | F25 | 1.333640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1994.20215413225515 | Eh |
| Nuclear Repulsion | 2922.78846474969441 | Eh |
| Electronic Energy | -4916.99061888194956 | Eh |
| One Electron Energy | -8631.29630153704784 | Eh |
| Two Electron Energy | 3714.30568265509828 | Eh |
| Potential Energy | -3986.51691931082132 | Eh |
| Kinetic Energy | 1992.31476517856595 | Eh |
| Virial Ratio | 2.00094733472174 | |
| CCSD Energy | -1999.7235188 | Eh |
| CCSD(T) Energy | -1999.90056803 | |
| T1 diagnostic | 0.011612310 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.796490118 | 6.133250631 | 5.336760512 |
| y | 0.296101831 | -3.782393400 | -3.486291569 |
| z | 0.069341277 | -1.043168421 | -0.973827144 |
| μ [Debye] | 16.390868898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1994.20215413 | Eh |
| Final Single Point Energy | -1999.90056803 | Eh |
| Nuclear Repulsion | 2922.78846475 | Eh |
| CCSD Energy | -1999.7235188 | Eh |
| CCSD(T) Energy | -1999.90056803 |
Report data
This HTML file
