GENERAL INFO

Title: /Fragment FCO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337091
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: CFO2
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 O3 1.219408
C1 F2 1.450425
C1 O4 1.219408

Total SCF energy

Value Units
Total Energy -288.48123107 Eh
Nuclear Repulsion 108.41920058 Eh
Electronic Energy -396.90043165 Eh
One Electron Energy -621.12330261 Eh
Two Electron Energy 224.22287096 Eh
Potential Energy -575.54748974 Eh
Kinetic Energy 287.06625867 Eh
Virial Ratio 2.00492908

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.17210 -1.64594 -0.47384
y -0.00000 -0.00000 -0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 1.20440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -288.48123107 Eh
Final Single Point Energy -288.50726061
Nuclear Repulsion 108.41920058 Eh
Zero point vibrational energy 0.01384193 Eh
Total enthalpy -288.48916196 Eh
Final Gibbs free energy -288.51849766 Eh

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