GENERAL INFO
| Title: | /PFECA PFO4DA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500783 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C6F11O6 |
| 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 | O2 | 1.233548 |
| C1 | O3 | 1.239381 |
| C1 | C4 | 1.597306 |
| C4 | F14 | 1.352947 |
| C4 | F13 | 1.353671 |
| C4 | O5 | 1.441465 |
| O5 | C6 | 1.336482 |
| C6 | F15 | 1.343552 |
| C6 | O7 | 1.407867 |
| C6 | F16 | 1.355837 |
| O7 | C8 | 1.360852 |
| C8 | O9 | 1.377513 |
| C8 | F18 | 1.346980 |
| C8 | F17 | 1.351988 |
| O9 | C10 | 1.369846 |
| C10 | F19 | 1.329353 |
| C10 | F20 | 1.361228 |
| C10 | O11 | 1.376676 |
| O11 | C12 | 1.364566 |
| C12 | F21 | 1.323990 |
| C12 | F23 | 1.330895 |
| C12 | F22 | 1.352994 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1778.42772689618937 | Eh |
| Nuclear Repulsion | 2610.05787215424471 | Eh |
| Electronic Energy | -4388.48558922600387 | Eh |
| One Electron Energy | -7690.20577615079492 | Eh |
| Two Electron Energy | 3301.72018692479151 | Eh |
| Potential Energy | -3551.41063589920441 | Eh |
| Kinetic Energy | 1772.98290900301504 | Eh |
| Virial Ratio | 2.00307099288184 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.096460067 | -7.051422529 | -2.954962462 |
| y | 1.354416513 | -2.735803700 | -1.381387187 |
| z | 0.023507825 | -1.665174546 | -1.641666721 |
| μ [Debye] | 9.281950036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1778.4277269 | Eh |
| Dispersion correction | -0.03885344 | Eh |
| Final Single Point Energy | -1778.48117085 | Eh |
| Nuclear Repulsion | 2610.05787215 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.233548 |
| C1 | O3 | 1.239381 |
| C1 | C4 | 1.597306 |
| C4 | F14 | 1.352947 |
| C4 | F13 | 1.353671 |
| C4 | O5 | 1.441465 |
| O5 | C6 | 1.336482 |
| C6 | F15 | 1.343552 |
| C6 | O7 | 1.407867 |
| C6 | F16 | 1.355837 |
| O7 | C8 | 1.360852 |
| C8 | O9 | 1.377513 |
| C8 | F18 | 1.346980 |
| C8 | F17 | 1.351988 |
| O9 | C10 | 1.369846 |
| C10 | F19 | 1.329353 |
| C10 | F20 | 1.361228 |
| C10 | O11 | 1.376676 |
| O11 | C12 | 1.364566 |
| C12 | F21 | 1.323990 |
| C12 | F23 | 1.330895 |
| C12 | F22 | 1.352994 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1778.44231912403802 | Eh |
| Nuclear Repulsion | 2570.18206196276014 | Eh |
| Electronic Energy | -4348.62437755521023 | Eh |
| One Electron Energy | -7610.08437422164025 | Eh |
| Two Electron Energy | 3261.45999666642956 | Eh |
| Potential Energy | -3550.76323610705276 | Eh |
| Kinetic Energy | 1772.32091698301497 | Eh |
| Virial Ratio | 2.00345389036622 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.096460067 | -7.051430716 | -2.954970649 |
| y | 1.354416513 | -2.735822966 | -1.381406453 |
| z | 0.023507825 | -1.665173588 | -1.641665763 |
| μ [Debye] | 9.281984306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1778.44231912 | Eh |
| Dispersion correction | -0.03885344 | Eh |
| Final Single Point Energy | -1778.48117256 | Eh |
| Nuclear Repulsion | 2570.18206196 | Eh |
| Zero point vibrational energy | 0.09170267 | Eh |
| Total enthalpy | -1778.36800578 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03213708 | Eh |
| Rotational entropy | 0.01633447 | Eh |
| Translational entropy | 0.02075088 | Eh |
| Final entropy | 0.06922243 | Eh |
| Final Gibbs free energy | -1778.43722821 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.233548 |
| C1 | O3 | 1.239381 |
| C1 | C4 | 1.597306 |
| C4 | F14 | 1.352947 |
| C4 | F13 | 1.353671 |
| C4 | O5 | 1.441465 |
| O5 | C6 | 1.336482 |
| C6 | F15 | 1.343552 |
| C6 | O7 | 1.407867 |
| C6 | F16 | 1.355837 |
| O7 | C8 | 1.360852 |
| C8 | O9 | 1.377513 |
| C8 | F18 | 1.346980 |
| C8 | F17 | 1.351988 |
| O9 | C10 | 1.369846 |
| C10 | F19 | 1.329353 |
| C10 | F20 | 1.361228 |
| C10 | O11 | 1.376676 |
| O11 | C12 | 1.364566 |
| C12 | F21 | 1.323990 |
| C12 | F23 | 1.330895 |
| C12 | F22 | 1.352994 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1771.09030795672834 | Eh |
| Nuclear Repulsion | 2570.18206196276014 | Eh |
| Electronic Energy | -4341.27236991948848 | Eh |
| One Electron Energy | -7608.40299948812662 | Eh |
| Two Electron Energy | 3267.13062956863814 | Eh |
| Potential Energy | -3540.10201009069897 | Eh |
| Kinetic Energy | 1769.01170213397086 | Eh |
| Virial Ratio | 2.00117500965101 | |
| CCSD Energy | -1776.14665677 | Eh |
| CCSD(T) Energy | -1776.31896605 | |
| T1 diagnostic | 0.012248740 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.096460067 | -7.117882600 | -3.021422533 |
| y | 1.354416513 | -2.722615184 | -1.368198671 |
| z | 0.023507825 | -1.771111009 | -1.747603184 |
| μ [Debye] | 9.529227014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1771.09030796 | Eh |
| Final Single Point Energy | -1776.31896605 | Eh |
| Nuclear Repulsion | 2570.18206196 | Eh |
| CCSD Energy | -1776.14665677 | Eh |
| CCSD(T) Energy | -1776.31896605 |
Report data
This HTML file
