GENERAL INFO

Title: /Fragment/Carbanions CF3CH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337097
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: C2H2F3
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 1.444753
C1 F5 1.372051
C1 C2 1.422060
C1 F6 1.372538
C2 H7 1.089241
C2 H3 1.089278

Total SCF energy

Value Units
Total Energy -376.94427966 Eh
Nuclear Repulsion 189.86886762 Eh
Electronic Energy -566.81314728 Eh
One Electron Energy -908.10489524 Eh
Two Electron Energy 341.29174796 Eh
Potential Energy -752.59789237 Eh
Kinetic Energy 375.65361271 Eh
Virial Ratio 2.00343579

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 2.05281 -2.29388 -0.24107
y 1.63333 -2.41134 -0.77801
z 4.30095 -5.13949 -0.83854
μ [Debye] 2.97136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -376.94427966 Eh
Final Single Point Energy -376.96639495
Nuclear Repulsion 189.86886762 Eh
Zero point vibrational energy 0.03692939 Eh
Total enthalpy -376.92364643 Eh
Final Gibbs free energy -376.95721262 Eh

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