GENERAL INFO
| Title: | /PFSA PFHxS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500772 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C6F13O3S |
| 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 | 1.564721 |
| C1 | F8 | 1.345000 |
| C1 | C3 | 1.573816 |
| C1 | F7 | 1.343348 |
| C2 | F5 | 1.371006 |
| C2 | C4 | 1.561925 |
| C2 | F6 | 1.345600 |
| C3 | F10 | 1.352444 |
| C3 | F11 | 1.349541 |
| C3 | C9 | 1.567666 |
| C4 | F14 | 1.362592 |
| C4 | S12 | 1.882020 |
| C4 | F13 | 1.359759 |
| C9 | F15 | 1.347634 |
| C9 | C20 | 1.563538 |
| C9 | F16 | 1.347059 |
| S12 | O19 | 1.452846 |
| S12 | O18 | 1.450349 |
| S12 | O17 | 1.452174 |
| C20 | F22 | 1.337064 |
| C20 | F21 | 1.334187 |
| C20 | F23 | 1.340799 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2150.56376604812658 | Eh |
| Nuclear Repulsion | 2840.04086159415829 | Eh |
| Electronic Energy | -4990.60461787120585 | Eh |
| One Electron Energy | -8667.86253630997817 | Eh |
| Two Electron Energy | 3677.25791843877232 | Eh |
| Potential Energy | -4294.92454616013129 | Eh |
| Kinetic Energy | 2144.36078011200425 | Eh |
| Virial Ratio | 2.00289269697229 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.889718998 | 7.194298883 | 2.304579884 |
| y | 10.669822324 | -15.642553730 | -4.972731406 |
| z | -3.428369395 | 4.640810049 | 1.212440654 |
| μ [Debye] | 14.267879588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2150.56376605 | Eh |
| Dispersion correction | -0.04503845 | Eh |
| Final Single Point Energy | -2150.61936312 | Eh |
| Nuclear Repulsion | 2840.04086159 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.564721 |
| C1 | F8 | 1.345000 |
| C1 | C3 | 1.573816 |
| C1 | F7 | 1.343348 |
| C2 | F5 | 1.371006 |
| C2 | C4 | 1.561925 |
| C2 | F6 | 1.345600 |
| C3 | F10 | 1.352444 |
| C3 | F11 | 1.349541 |
| C3 | C9 | 1.567666 |
| C4 | F14 | 1.362592 |
| C4 | S12 | 1.882020 |
| C4 | F13 | 1.359759 |
| C9 | F15 | 1.347634 |
| C9 | C20 | 1.563538 |
| C9 | F16 | 1.347059 |
| S12 | O19 | 1.452846 |
| S12 | O18 | 1.450349 |
| S12 | O17 | 1.452174 |
| C20 | F22 | 1.337064 |
| C20 | F21 | 1.334187 |
| C20 | F23 | 1.340799 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2150.57432442463823 | Eh |
| Nuclear Repulsion | 2796.79641411856574 | Eh |
| Electronic Energy | -4947.37073343967404 | Eh |
| One Electron Energy | -8580.84302724668123 | Eh |
| Two Electron Energy | 3633.47229380700719 | Eh |
| Potential Energy | -4294.49050944803821 | Eh |
| Kinetic Energy | 2143.91618502339998 | Eh |
| Virial Ratio | 2.00310559687349 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.889718998 | 7.194295554 | 2.304576555 |
| y | 10.669822324 | -15.642558480 | -4.972736156 |
| z | -3.428369395 | 4.640818606 | 1.212449210 |
| μ [Debye] | 14.267891507 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2150.57432442 | Eh |
| Dispersion correction | -0.04503845 | Eh |
| Final Single Point Energy | -2150.61936287 | Eh |
| Nuclear Repulsion | 2796.79641412 | Eh |
| Zero point vibrational energy | 0.08762781 | Eh |
| Total enthalpy | -2150.50953983 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0325363 | Eh |
| Rotational entropy | 0.01643937 | Eh |
| Translational entropy | 0.02083141 | Eh |
| Final entropy | 0.06980708 | Eh |
| Final Gibbs free energy | -2150.57934691 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.564721 |
| C1 | F8 | 1.345000 |
| C1 | C3 | 1.573816 |
| C1 | F7 | 1.343348 |
| C2 | F5 | 1.371006 |
| C2 | C4 | 1.561925 |
| C2 | F6 | 1.345600 |
| C3 | F10 | 1.352444 |
| C3 | F11 | 1.349541 |
| C3 | C9 | 1.567666 |
| C4 | F14 | 1.362592 |
| C4 | S12 | 1.882020 |
| C4 | F13 | 1.359759 |
| C9 | F15 | 1.347634 |
| C9 | C20 | 1.563538 |
| C9 | F16 | 1.347059 |
| S12 | O19 | 1.452846 |
| S12 | O18 | 1.450349 |
| S12 | O17 | 1.452174 |
| C20 | F22 | 1.337064 |
| C20 | F21 | 1.334187 |
| C20 | F23 | 1.340799 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2142.82561325991173 | Eh |
| Nuclear Repulsion | 2796.79641411856574 | Eh |
| Electronic Energy | -4939.62202737847747 | Eh |
| One Electron Energy | -8578.57129437634831 | Eh |
| Two Electron Energy | 3638.94926699787084 | Eh |
| Potential Energy | -4283.62734932798048 | Eh |
| Kinetic Energy | 2140.80173606806920 | Eh |
| Virial Ratio | 2.00094538282445 | |
| CCSD Energy | -2147.91572929 | Eh |
| CCSD(T) Energy | -2148.08787548 | |
| T1 diagnostic | 0.012314131 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.889718998 | 7.235301506 | 2.345582508 |
| y | 10.669822324 | -15.736084783 | -5.066262459 |
| z | -3.428369395 | 4.694012555 | 1.265643160 |
| μ [Debye] | 14.550683598 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2142.82561326 | Eh |
| Final Single Point Energy | -2148.08787548 | Eh |
| Nuclear Repulsion | 2796.79641412 | Eh |
| CCSD Energy | -2147.91572929 | Eh |
| CCSD(T) Energy | -2148.08787548 |
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