GENERAL INFO
| Title: | /PFCA P3MHpA (Decarboxylated) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500823 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C7F15 |
| 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 | F11 | 1.345191 |
| C1 | F12 | 1.345255 |
| C1 | C2 | 1.575650 |
| C1 | C4 | 1.570176 |
| C2 | F9 | 1.351633 |
| C2 | C3 | 1.563747 |
| C2 | F10 | 1.350029 |
| C3 | F7 | 1.335310 |
| C3 | F8 | 1.346001 |
| C3 | F22 | 1.333990 |
| C4 | C5 | 1.553856 |
| C4 | F13 | 1.355058 |
| C4 | F14 | 1.369642 |
| C5 | C6 | 1.548599 |
| C5 | C18 | 1.563998 |
| C5 | F15 | 1.397505 |
| C6 | F16 | 1.433873 |
| C6 | F17 | 1.422164 |
| C18 | F21 | 1.340342 |
| C18 | F20 | 1.340363 |
| C18 | F19 | 1.367380 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.45812053854661 | Eh |
| Nuclear Repulsion | 2451.16902812873559 | Eh |
| Electronic Energy | -4215.62714965053783 | Eh |
| One Electron Energy | -7361.98722676165471 | Eh |
| Two Electron Energy | 3146.36007711111688 | Eh |
| Potential Energy | -3523.30147572025453 | Eh |
| Kinetic Energy | 1758.84335518170815 | Eh |
| Virial Ratio | 2.00319230552300 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.144148171 | 1.879834358 | 1.735686187 |
| y | 0.452439910 | -3.252407002 | -2.799967092 |
| z | -0.378890371 | 0.799949656 | 0.421059285 |
| μ [Debye] | 8.441568387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.45812054 | Eh |
| Dispersion correction | -0.03840232 | Eh |
| Final Single Point Energy | -1764.50121456 | Eh |
| Nuclear Repulsion | 2451.16902813 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F11 | 1.345191 |
| C1 | F12 | 1.345255 |
| C1 | C2 | 1.575650 |
| C1 | C4 | 1.570176 |
| C2 | F9 | 1.351633 |
| C2 | C3 | 1.563747 |
| C2 | F10 | 1.350029 |
| C3 | F7 | 1.335310 |
| C3 | F8 | 1.346001 |
| C3 | F22 | 1.333990 |
| C4 | C5 | 1.553856 |
| C4 | F13 | 1.355058 |
| C4 | F14 | 1.369642 |
| C5 | C6 | 1.548599 |
| C5 | C18 | 1.563998 |
| C5 | F15 | 1.397505 |
| C6 | F16 | 1.433873 |
| C6 | F17 | 1.422164 |
| C18 | F21 | 1.340342 |
| C18 | F20 | 1.340363 |
| C18 | F19 | 1.367380 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.46281894481081 | Eh |
| Nuclear Repulsion | 2428.43939511365033 | Eh |
| Electronic Energy | -4192.90220950310140 | Eh |
| One Electron Energy | -7316.50085989992476 | Eh |
| Two Electron Energy | 3123.59865039682290 | Eh |
| Potential Energy | -3522.93893897529870 | Eh |
| Kinetic Energy | 1758.47612003048766 | Eh |
| Virial Ratio | 2.00340448121310 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.144148171 | 1.879862850 | 1.735714679 |
| y | 0.452439910 | -3.252405649 | -2.799965739 |
| z | -0.378890371 | 0.799969974 | 0.421079603 |
| μ [Debye] | 8.441609884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.46281894 | Eh |
| Dispersion correction | -0.03840232 | Eh |
| Final Single Point Energy | -1764.50122126 | Eh |
| Nuclear Repulsion | 2428.43939511 | Eh |
| Zero point vibrational energy | 0.08186985 | Eh |
| Total enthalpy | -1764.39809058 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03071942 | Eh |
| Rotational entropy | 0.01620609 | Eh |
| Translational entropy | 0.02072054 | Eh |
| Final entropy | 0.06764605 | Eh |
| Final Gibbs free energy | -1764.46573663 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F11 | 1.345191 |
| C1 | F12 | 1.345255 |
| C1 | C2 | 1.575650 |
| C1 | C4 | 1.570176 |
| C2 | F9 | 1.351633 |
| C2 | C3 | 1.563747 |
| C2 | F10 | 1.350029 |
| C3 | F7 | 1.335310 |
| C3 | F8 | 1.346001 |
| C3 | F22 | 1.333990 |
| C4 | C5 | 1.553856 |
| C4 | F13 | 1.355058 |
| C4 | F14 | 1.369642 |
| C5 | C6 | 1.548599 |
| C5 | C18 | 1.563998 |
| C5 | F15 | 1.397505 |
| C6 | F16 | 1.433873 |
| C6 | F17 | 1.422164 |
| C18 | F21 | 1.340342 |
| C18 | F20 | 1.340363 |
| C18 | F19 | 1.367380 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1757.36976958525111 | Eh |
| Nuclear Repulsion | 2428.43939511365033 | Eh |
| Electronic Energy | -4185.80916469890144 | Eh |
| One Electron Energy | -7315.29266531042231 | Eh |
| Two Electron Energy | 3129.48350061152087 | Eh |
| Potential Energy | -3513.07825653676719 | Eh |
| Kinetic Energy | 1755.70848695151631 | Eh |
| Virial Ratio | 2.00094621780670 | |
| CCSD Energy | -1762.23644364 | Eh |
| CCSD(T) Energy | -1762.39276108 | |
| T1 diagnostic | 0.011648514 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.144148171 | 1.883543355 | 1.739395184 |
| y | 0.452439910 | -3.371505167 | -2.919065257 |
| z | -0.378890371 | 0.774334617 | 0.395444246 |
| μ [Debye] | 8.695332227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1757.36976959 | Eh |
| Final Single Point Energy | -1762.39276108 | Eh |
| Nuclear Repulsion | 2428.43939511 | Eh |
| CCSD Energy | -1762.23644364 | Eh |
| CCSD(T) Energy | -1762.39276108 |
Report data
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