GENERAL INFO

Title: C_8_P_1_8_O_P_1_8_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487264
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CF2O
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C2 1.308179
C2 O4 1.167084
C2 F3 1.307669

Total SCF energy

Value Units
Total Energy -312.41697679 Eh
Nuclear Repulsion 120.27720877 Eh
Electronic Energy -432.69418557 Eh
One Electron Energy -671.02445634 Eh
Two Electron Energy 238.33027077 Eh
Potential Energy -623.05550026 Eh
Kinetic Energy 310.63852347 Eh
Virial Ratio 2.00572515

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.14990 -1.59869 -0.44879
y -0.03577 0.04816 0.01239
z -0.04944 0.06828 0.01884
μ [Debye] 1.14218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.41697679 Eh
Dispersion correction -0.00072587 Eh
Final Single Point Energy -312.40483622 Eh
Nuclear Repulsion 120.27720877 Eh
Zero point vibrational energy 0.0148646 Eh
Total enthalpy -312.38576947 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.000555 Eh
Rotational entropy 0.01114864 Eh
Translational entropy 0.01828289 Eh
Final entropy 0.02998653 Eh
Final Gibbs free energy -312.415756 Eh

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