GENERAL INFO

Title: C_37_P_1_37_F_P_1_37_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487141
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12F2P2
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 1.368584
C2 F3 1.369201
P4 C2 1.875011
P4 C5 1.845354
P4 C6 1.845048
C5 H10 1.089272
C5 H11 1.088471
C5 H12 1.089731
C6 H14 1.089349
C6 H13 1.089999
C6 H15 1.089383
P7 C2 1.874077
P7 C9 1.845730
P7 C8 1.845979
C8 H18 1.089782
C8 H17 1.089453
C8 H16 1.089474
C9 H19 1.088322
C9 H21 1.089375
C9 H20 1.089769

Total SCF energy

Value Units
Total Energy -1078.56657597 Eh
Nuclear Repulsion 709.96550518 Eh
Electronic Energy -1788.53208115 Eh
One Electron Energy -2901.32140974 Eh
Two Electron Energy 1112.78932859 Eh
Potential Energy -2153.28610528 Eh
Kinetic Energy 1074.71952931 Eh
Virial Ratio 2.00357958

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.40191 0.38709 -0.01482
y -0.24696 0.23265 -0.01431
z -3.47527 3.36584 -0.10943
μ [Debye] 0.28304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1078.56657597 Eh
Dispersion correction -0.01197957 Eh
Final Single Point Energy -1078.54966684 Eh
Nuclear Repulsion 709.96550518 Eh
Zero point vibrational energy 0.16945139 Eh
Total enthalpy -1078.36640201 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01751638 Eh
Rotational entropy 0.01426308 Eh
Translational entropy 0.0196401 Eh
Final entropy 0.05141956 Eh
Final Gibbs free energy -1078.41782157 Eh

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