GENERAL INFO

Title: S_38_R_1_38_R_1_38_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487651
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PS
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 2

Bond distances

Atom1 Atom2 Distance
S1 P2 1.964014
S1 H7 1.355763
P2 C5 1.793787
P2 C3 1.785992
C3 H8 1.103672
C3 H9 1.104046
C3 C4 1.527339
C4 H10 1.088800
C4 H12 1.090194
C4 H11 1.088907
C5 H14 1.104054
C5 H13 1.103990
C5 C6 1.523720
C6 H16 1.089185
C6 H15 1.089044
C6 H17 1.090707

Total SCF energy

Value Units
Total Energy -896.64988617 Eh
Nuclear Repulsion 386.07168182 Eh
Electronic Energy -1282.72156799 Eh
One Electron Energy -1974.17325792 Eh
Two Electron Energy 691.45168993 Eh
Potential Energy -1791.02601348 Eh
Kinetic Energy 894.37612732 Eh
Virial Ratio 2.00254228

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.94384 -1.30773 0.63610
y -3.26360 2.81770 -0.44590
z -4.12463 3.56083 -0.56380
μ [Debye] 2.43976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -896.64988617 Eh
Dispersion correction -0.00893014 Eh
Final Single Point Energy -896.63886851 Eh
Nuclear Repulsion 386.07168182 Eh
Zero point vibrational energy 0.14495018 Eh
Total enthalpy -896.48369921 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0113359 Eh
Rotational entropy 0.01350714 Eh
Translational entropy 0.01915479 Eh
Final entropy 0.04399784 Eh
Final Gibbs free energy -896.52769705 Eh

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