GENERAL INFO
| Title: | /PFECA EVE Acid |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500782 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C8F13O4 |
| 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 | O3 | 1.245740 |
| C1 | C4 | 1.586592 |
| C1 | O2 | 1.233260 |
| C4 | C25 | 1.551592 |
| C4 | F13 | 1.371248 |
| C4 | F12 | 1.366899 |
| O5 | C6 | 1.378484 |
| O5 | C25 | 1.387738 |
| C6 | F20 | 1.364503 |
| C6 | C7 | 1.566400 |
| C6 | C8 | 1.563114 |
| C7 | O9 | 1.387919 |
| C7 | F15 | 1.353804 |
| C7 | F16 | 1.332292 |
| C8 | F19 | 1.343560 |
| C8 | F17 | 1.338117 |
| C8 | F18 | 1.332063 |
| O9 | C10 | 1.357449 |
| C10 | F21 | 1.341424 |
| C10 | C11 | 1.321373 |
| C11 | F22 | 1.312629 |
| C11 | F23 | 1.310322 |
| F14 | C25 | 1.366194 |
| F24 | C25 | 1.342427 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1903.78976048193545 | Eh |
| Nuclear Repulsion | 2974.04899790055651 | Eh |
| Electronic Energy | -4877.83876717268686 | Eh |
| One Electron Energy | -8592.75928018825107 | Eh |
| Two Electron Energy | 3714.92051301556376 | Eh |
| Potential Energy | -3801.35953709123260 | Eh |
| Kinetic Energy | 1897.56977660929738 | Eh |
| Virial Ratio | 2.00327786832891 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.054962630 | -1.246710163 | -0.191747534 |
| y | 2.182143348 | -5.460041526 | -3.277898178 |
| z | -4.229526447 | 6.466685301 | 2.237158854 |
| μ [Debye] | 10.099054247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1903.78976048 | Eh |
| Dispersion correction | -0.0476188 | Eh |
| Final Single Point Energy | -1903.85305702 | Eh |
| Nuclear Repulsion | 2974.0489979 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O3 | 1.245740 |
| C1 | C4 | 1.586592 |
| C1 | O2 | 1.233260 |
| C4 | C25 | 1.551592 |
| C4 | F13 | 1.371248 |
| C4 | F12 | 1.366899 |
| O5 | C6 | 1.378484 |
| O5 | C25 | 1.387738 |
| C6 | F20 | 1.364503 |
| C6 | C7 | 1.566400 |
| C6 | C8 | 1.563114 |
| C7 | O9 | 1.387919 |
| C7 | F15 | 1.353804 |
| C7 | F16 | 1.332292 |
| C8 | F19 | 1.343560 |
| C8 | F17 | 1.338117 |
| C8 | F18 | 1.332063 |
| O9 | C10 | 1.357449 |
| C10 | F21 | 1.341424 |
| C10 | C11 | 1.321373 |
| C11 | F22 | 1.312629 |
| C11 | F23 | 1.310322 |
| F14 | C25 | 1.366194 |
| F24 | C25 | 1.342427 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1903.80543640547421 | Eh |
| Nuclear Repulsion | 2932.84419316360709 | Eh |
| Electronic Energy | -4836.64963401075693 | Eh |
| One Electron Energy | -8510.00751521014354 | Eh |
| Two Electron Energy | 3673.35788119938616 | Eh |
| Potential Energy | -3801.05450444005601 | Eh |
| Kinetic Energy | 1897.24906803458180 | Eh |
| Virial Ratio | 2.00345572359547 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.054962630 | -1.246783078 | -0.191820449 |
| y | 2.182143348 | -5.460004905 | -3.277861557 |
| z | -4.229526447 | 6.466657287 | 2.237130840 |
| μ [Debye] | 10.098946307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1903.80543641 | Eh |
| Dispersion correction | -0.0476188 | Eh |
| Final Single Point Energy | -1903.8530552 | Eh |
| Nuclear Repulsion | 2932.84419316 | Eh |
| Zero point vibrational energy | 0.10002506 | Eh |
| Total enthalpy | -1903.72907353 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03641228 | Eh |
| Rotational entropy | 0.0164675 | Eh |
| Translational entropy | 0.02085938 | Eh |
| Final entropy | 0.07373916 | Eh |
| Final Gibbs free energy | -1903.8028127 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O3 | 1.245740 |
| C1 | C4 | 1.586592 |
| C1 | O2 | 1.233260 |
| C4 | C25 | 1.551592 |
| C4 | F13 | 1.371248 |
| C4 | F12 | 1.366899 |
| O5 | C6 | 1.378484 |
| O5 | C25 | 1.387738 |
| C6 | F20 | 1.364503 |
| C6 | C7 | 1.566400 |
| C6 | C8 | 1.563114 |
| C7 | O9 | 1.387919 |
| C7 | F15 | 1.353804 |
| C7 | F16 | 1.332292 |
| C8 | F19 | 1.343560 |
| C8 | F17 | 1.338117 |
| C8 | F18 | 1.332063 |
| O9 | C10 | 1.357449 |
| C10 | F21 | 1.341424 |
| C10 | C11 | 1.321373 |
| C11 | F22 | 1.312629 |
| C11 | F23 | 1.310322 |
| F14 | C25 | 1.366194 |
| F24 | C25 | 1.342427 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1895.91993429313970 | Eh |
| Nuclear Repulsion | 2932.84419316360709 | Eh |
| Electronic Energy | -4828.76412745674679 | Eh |
| One Electron Energy | -8508.07257773837773 | Eh |
| Two Electron Energy | 3679.30845028163094 | Eh |
| Potential Energy | -3789.83867261508067 | Eh |
| Kinetic Energy | 1893.91873832194096 | Eh |
| Virial Ratio | 2.00105664299672 | |
| CCSD Energy | -1901.33389557 | Eh |
| CCSD(T) Energy | -1901.51951993 | |
| T1 diagnostic | 0.012249235 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.054962630 | -1.287084746 | -0.232122116 |
| y | 2.182143348 | -5.540360530 | -3.358217182 |
| z | -4.229526447 | 6.568898724 | 2.339372277 |
| μ [Debye] | 10.419563238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1895.91993429 | Eh |
| Final Single Point Energy | -1901.51951993 | Eh |
| Nuclear Repulsion | 2932.84419316 | Eh |
| CCSD Energy | -1901.33389557 | Eh |
| CCSD(T) Energy | -1901.51951993 |
Report data
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