GENERAL INFO

Title: /Fragment/Carbanions CF3CF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337103
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C2F5
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 F4 1.349968
C1 F3 1.349736
C1 F5 1.364429
C1 C2 1.517461
C2 F7 1.423319
C2 F6 1.423485

Total SCF energy

Value Units
Total Energy -575.46034508 Eh
Nuclear Repulsion 343.07596790 Eh
Electronic Energy -918.53631298 Eh
One Electron Energy -1494.50633392 Eh
Two Electron Energy 575.97002093 Eh
Potential Energy -1149.07708856 Eh
Kinetic Energy 573.61674348 Eh
Virial Ratio 2.00321400

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.05271 -0.23441 -0.28711
y 0.42488 -1.23930 -0.81442
z 0.15628 -1.09351 -0.93723
μ [Debye] 3.23929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -575.46034508 Eh
Final Single Point Energy -575.48402744
Nuclear Repulsion 343.0759679 Eh
Zero point vibrational energy 0.02299709 Eh
Total enthalpy -575.45398149 Eh
Final Gibbs free energy -575.49142894 Eh

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