GENERAL INFO

Title: S_36_P_1_36_F_P_1_36_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487621
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4F2P2S
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
P1 S2 2.168874
P1 H6 1.410737
P1 H7 1.410639
S2 F4 1.733196
S2 P5 2.168828
S2 F3 1.734833
P5 H9 1.410534
P5 H8 1.410719

Total SCF energy

Value Units
Total Energy -1281.29971264 Eh
Nuclear Repulsion 413.36046126 Eh
Electronic Energy -1694.66017390 Eh
One Electron Energy -2598.82388147 Eh
Two Electron Energy 904.16370758 Eh
Potential Energy -2559.97641704 Eh
Kinetic Energy 1278.67670440 Eh
Virial Ratio 2.00205135

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.61035 -0.46286 0.14749
y -5.33923 4.03845 -1.30078
z -0.13566 0.10501 -0.03065
μ [Debye] 3.32841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1281.29971264 Eh
Dispersion correction -0.00495243 Eh
Final Single Point Energy -1281.28935261 Eh
Nuclear Repulsion 413.36046126 Eh
Zero point vibrational energy 0.04472566 Eh
Total enthalpy -1281.23595311 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00851025 Eh
Rotational entropy 0.01329449 Eh
Translational entropy 0.0193071 Eh
Final entropy 0.04111184 Eh
Final Gibbs free energy -1281.27706495 Eh

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