GENERAL INFO
| Title: | /PFCA PFHpA (Decarboxylated) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500822 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C6F13 |
| 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 | C2 | 1.571826 |
| C1 | F12 | 1.347312 |
| C1 | C4 | 1.565205 |
| C1 | F11 | 1.347338 |
| C2 | F9 | 1.351772 |
| C2 | F10 | 1.350643 |
| C2 | C3 | 1.563075 |
| C3 | F8 | 1.346118 |
| C3 | F19 | 1.334085 |
| C3 | F7 | 1.335558 |
| C4 | C5 | 1.557016 |
| C4 | F14 | 1.369130 |
| C4 | F13 | 1.351441 |
| C5 | F16 | 1.412676 |
| C5 | F15 | 1.370255 |
| C5 | C6 | 1.501513 |
| C6 | F17 | 1.428523 |
| C6 | F18 | 1.421821 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1526.65465770252877 | Eh |
| Nuclear Repulsion | 1913.84946949899495 | Eh |
| Electronic Energy | -3440.50412336867657 | Eh |
| One Electron Energy | -5957.09735684987209 | Eh |
| Two Electron Energy | 2516.59323348119551 | Eh |
| Potential Energy | -3048.37595177290814 | Eh |
| Kinetic Energy | 1521.72129407037937 | Eh |
| Virial Ratio | 2.00324196267173 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.526448492 | 4.041670371 | 3.515221879 |
| y | 0.173662135 | -2.371379692 | -2.197717557 |
| z | 0.141362515 | -0.266671049 | -0.125308534 |
| μ [Debye] | 10.542319647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1526.6546577 | Eh |
| Dispersion correction | -0.03088439 | Eh |
| Final Single Point Energy | -1526.6911974 | Eh |
| Nuclear Repulsion | 1913.8494695 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.571826 |
| C1 | F12 | 1.347312 |
| C1 | C4 | 1.565205 |
| C1 | F11 | 1.347338 |
| C2 | F9 | 1.351772 |
| C2 | F10 | 1.350643 |
| C2 | C3 | 1.563075 |
| C3 | F8 | 1.346118 |
| C3 | F19 | 1.334085 |
| C3 | F7 | 1.335558 |
| C4 | C5 | 1.557016 |
| C4 | F14 | 1.369130 |
| C4 | F13 | 1.351441 |
| C5 | F16 | 1.412676 |
| C5 | F15 | 1.370255 |
| C5 | C6 | 1.501513 |
| C6 | F17 | 1.428523 |
| C6 | F18 | 1.421821 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1526.66031192091327 | Eh |
| Nuclear Repulsion | 1894.21723887914777 | Eh |
| Electronic Energy | -3420.87755533207792 | Eh |
| One Electron Energy | -5917.56733522607556 | Eh |
| Two Electron Energy | 2496.68977989399764 | Eh |
| Potential Energy | -3048.13827291829557 | Eh |
| Kinetic Energy | 1521.47796099738230 | Eh |
| Virial Ratio | 2.00340612947172 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.526448492 | 4.041664535 | 3.515216043 |
| y | 0.173662135 | -2.371391062 | -2.197728927 |
| z | 0.141362515 | -0.266682606 | -0.125320091 |
| μ [Debye] | 10.542323276 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1526.66031192 | Eh |
| Dispersion correction | -0.03088439 | Eh |
| Final Single Point Energy | -1526.69119631 | Eh |
| Nuclear Repulsion | 1894.21723888 | Eh |
| Zero point vibrational energy | 0.06979086 | Eh |
| Total enthalpy | -1526.60283143 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02597252 | Eh |
| Rotational entropy | 0.01581641 | Eh |
| Translational entropy | 0.02051432 | Eh |
| Final entropy | 0.06230325 | Eh |
| Final Gibbs free energy | -1526.66513469 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.571826 |
| C1 | F12 | 1.347312 |
| C1 | C4 | 1.565205 |
| C1 | F11 | 1.347338 |
| C2 | F9 | 1.351772 |
| C2 | F10 | 1.350643 |
| C2 | C3 | 1.563075 |
| C3 | F8 | 1.346118 |
| C3 | F19 | 1.334085 |
| C3 | F7 | 1.335558 |
| C4 | C5 | 1.557016 |
| C4 | F14 | 1.369130 |
| C4 | F13 | 1.351441 |
| C5 | F16 | 1.412676 |
| C5 | F15 | 1.370255 |
| C5 | C6 | 1.501513 |
| C6 | F17 | 1.428523 |
| C6 | F18 | 1.421821 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1520.52125471055979 | Eh |
| Nuclear Repulsion | 1894.21723887914777 | Eh |
| Electronic Energy | -3414.73849358970756 | Eh |
| One Electron Energy | -5916.51007883321199 | Eh |
| Two Electron Energy | 2501.77158524350443 | Eh |
| Potential Energy | -3039.61126092535869 | Eh |
| Kinetic Energy | 1519.09000621479913 | Eh |
| Virial Ratio | 2.00094217491387 | |
| CCSD Energy | -1524.72895742 | Eh |
| CCSD(T) Energy | -1524.86390331 | |
| T1 diagnostic | 0.011741230 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.526448492 | 4.174502243 | 3.648053751 |
| y | 0.173662135 | -2.447080055 | -2.273417920 |
| z | 0.141362515 | -0.233131007 | -0.091768492 |
| μ [Debye] | 10.928296865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1520.52125471 | Eh |
| Final Single Point Energy | -1524.86390331 | Eh |
| Nuclear Repulsion | 1894.21723888 | Eh |
| CCSD Energy | -1524.72895742 | Eh |
| CCSD(T) Energy | -1524.86390331 |
Report data
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