GENERAL INFO

Title: S_36_P_1_36_F_1_P_1_36_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487618
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4FP2S
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 1

Bond distances

Atom1 Atom2 Distance
P1 S2 2.196099
P1 H6 1.413272
P1 H5 1.416659
S2 P4 2.176069
S2 F3 1.596488
P4 H7 1.412999
P4 H8 1.414230

Total SCF energy

Value Units
Total Energy -1181.36377648 Eh
Nuclear Repulsion 298.36085956 Eh
Electronic Energy -1479.72463604 Eh
One Electron Energy -2215.87338708 Eh
Two Electron Energy 736.14875105 Eh
Potential Energy -2360.69266460 Eh
Kinetic Energy 1179.32888813 Eh
Virial Ratio 2.00172546

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.38344 0.30087 -0.08257
y 3.17299 -2.20007 0.97292
z 4.43390 -3.23608 1.19782
μ [Debye] 3.92801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1181.36377648 Eh
Dispersion correction -0.00404113 Eh
Final Single Point Energy -1181.35918528 Eh
Nuclear Repulsion 298.36085956 Eh
Zero point vibrational energy 0.04184606 Eh
Total enthalpy -1181.30967178 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00683287 Eh
Rotational entropy 0.01295157 Eh
Translational entropy 0.01909406 Eh
Final entropy 0.0388785 Eh
Final Gibbs free energy -1181.34855028 Eh

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