GENERAL INFO

Title: C_9_P_1_9_O_P_1_9_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487276
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H3FO
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 1.346712
C2 C3 1.492600
C2 O4 1.178467
C3 H5 1.090226
C3 H6 1.085585
C3 H7 1.090016

Total SCF energy

Value Units
Total Energy -252.59227391 Eh
Nuclear Repulsion 119.22932026 Eh
Electronic Energy -371.82159418 Eh
One Electron Energy -583.22578584 Eh
Two Electron Energy 211.40419166 Eh
Potential Energy -503.60539339 Eh
Kinetic Energy 251.01311947 Eh
Virial Ratio 2.00629112

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.76623 4.69657 -1.06966
y 0.48123 -0.88510 -0.40387
z -0.27368 0.36458 0.09089
μ [Debye] 2.91537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -252.59227391 Eh
Dispersion correction -0.00186384 Eh
Final Single Point Energy -252.58160059 Eh
Nuclear Repulsion 119.22932026 Eh
Zero point vibrational energy 0.05081653 Eh
Total enthalpy -252.52562931 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00227428 Eh
Rotational entropy 0.01132007 Eh
Translational entropy 0.0181952 Eh
Final entropy 0.03178954 Eh
Final Gibbs free energy -252.55741885 Eh

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