GENERAL INFO
| Title: | /PFSA PFPeS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500771 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C5F11O3S |
| 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 | F7 | 1.343825 |
| C1 | C3 | 1.571258 |
| C1 | F8 | 1.345724 |
| C1 | C2 | 1.563897 |
| C2 | F6 | 1.345908 |
| C2 | C4 | 1.561779 |
| C2 | F5 | 1.370773 |
| C3 | F11 | 1.350903 |
| C3 | C9 | 1.563061 |
| C3 | F10 | 1.349832 |
| C4 | F14 | 1.362629 |
| C4 | S12 | 1.882005 |
| C4 | F13 | 1.359825 |
| C9 | F15 | 1.333052 |
| C9 | F20 | 1.334810 |
| C9 | F16 | 1.345061 |
| S12 | O17 | 1.450427 |
| S12 | O18 | 1.452850 |
| S12 | O19 | 1.452208 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1912.76815415108490 | Eh |
| Nuclear Repulsion | 2310.12667049981883 | Eh |
| Electronic Energy | -4222.89481261712717 | Eh |
| One Electron Energy | -7278.89321132728764 | Eh |
| Two Electron Energy | 3055.99839871016047 | Eh |
| Potential Energy | -3820.09395531090331 | Eh |
| Kinetic Energy | 1907.32580115981841 | Eh |
| Virial Ratio | 2.00285339452125 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.776253054 | 12.799377419 | 4.023124365 |
| y | -1.632300726 | 2.472084456 | 0.839783729 |
| z | 4.984673913 | -6.909945078 | -1.925271165 |
| μ [Debye] | 11.535797097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1912.76815415 | Eh |
| Dispersion correction | -0.03880258 | Eh |
| Final Single Point Energy | -1912.81699821 | Eh |
| Nuclear Repulsion | 2310.1266705 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F7 | 1.343825 |
| C1 | C3 | 1.571258 |
| C1 | F8 | 1.345724 |
| C1 | C2 | 1.563897 |
| C2 | F6 | 1.345908 |
| C2 | C4 | 1.561779 |
| C2 | F5 | 1.370773 |
| C3 | F11 | 1.350903 |
| C3 | C9 | 1.563061 |
| C3 | F10 | 1.349832 |
| C4 | F14 | 1.362629 |
| C4 | S12 | 1.882005 |
| C4 | F13 | 1.359825 |
| C9 | F15 | 1.333052 |
| C9 | F20 | 1.334810 |
| C9 | F16 | 1.345061 |
| S12 | O17 | 1.450427 |
| S12 | O18 | 1.452850 |
| S12 | O19 | 1.452208 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1912.77819612944336 | Eh |
| Nuclear Repulsion | 2273.05020997396559 | Eh |
| Electronic Energy | -4185.82840321488584 | Eh |
| One Electron Energy | -7204.26383730383441 | Eh |
| Two Electron Energy | 3018.43543408894811 | Eh |
| Potential Energy | -3819.70401839304031 | Eh |
| Kinetic Energy | 1906.92582226359696 | Eh |
| Virial Ratio | 2.00306900971056 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.776253054 | 12.799381619 | 4.023128564 |
| y | -1.632300726 | 2.472070749 | 0.839770022 |
| z | 4.984673913 | -6.909928427 | -1.925254515 |
| μ [Debye] | 11.535782159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1912.77819613 | Eh |
| Dispersion correction | -0.03880258 | Eh |
| Final Single Point Energy | -1912.81699871 | Eh |
| Nuclear Repulsion | 2273.05020997 | Eh |
| Zero point vibrational energy | 0.07555586 | Eh |
| Total enthalpy | -1912.72209342 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02737786 | Eh |
| Rotational entropy | 0.01601046 | Eh |
| Translational entropy | 0.02064181 | Eh |
| Final entropy | 0.06403013 | Eh |
| Final Gibbs free energy | -1912.78612354 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F7 | 1.343825 |
| C1 | C3 | 1.571258 |
| C1 | F8 | 1.345724 |
| C1 | C2 | 1.563897 |
| C2 | F6 | 1.345908 |
| C2 | C4 | 1.561779 |
| C2 | F5 | 1.370773 |
| C3 | F11 | 1.350903 |
| C3 | C9 | 1.563061 |
| C3 | F10 | 1.349832 |
| C4 | F14 | 1.362629 |
| C4 | S12 | 1.882005 |
| C4 | F13 | 1.359825 |
| C9 | F15 | 1.333052 |
| C9 | F20 | 1.334810 |
| C9 | F16 | 1.345061 |
| S12 | O17 | 1.450427 |
| S12 | O18 | 1.452850 |
| S12 | O19 | 1.452208 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1905.98522463064046 | Eh |
| Nuclear Repulsion | 2273.05020997396559 | Eh |
| Electronic Energy | -4179.03543460460605 | Eh |
| One Electron Energy | -7202.24945080916859 | Eh |
| Two Electron Energy | 3023.21401620456254 | Eh |
| Potential Energy | -3810.17473475272709 | Eh |
| Kinetic Energy | 1904.18951012208640 | Eh |
| Virial Ratio | 2.00094303350534 | |
| CCSD Energy | -1910.41840027 | Eh |
| CCSD(T) Energy | -1910.56951612 | |
| T1 diagnostic | 0.012473905 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.776253054 | 12.882109659 | 4.105856604 |
| y | -1.632300726 | 2.483052867 | 0.850752140 |
| z | 4.984673913 | -6.971503825 | -1.986829913 |
| μ [Debye] | 11.793868975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1905.98522463 | Eh |
| Final Single Point Energy | -1910.56951612 | Eh |
| Nuclear Repulsion | 2273.05020997 | Eh |
| CCSD Energy | -1910.41840027 | Eh |
| CCSD(T) Energy | -1910.56951612 |
Report data
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