GENERAL INFO

Title: S_39_R_1_39_R_1_39_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487663
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20P2S
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
C1 C2 1.523544
C1 H13 1.087981
C1 H12 1.087912
C1 H14 1.088887
C2 P3 1.791779
C2 H16 1.100666
C2 H15 1.100854
P3 S6 1.925399
P3 C4 1.797185
C4 H17 1.100927
C4 C5 1.534317
C4 H18 1.094312
C5 H20 1.089288
C5 H19 1.087858
C5 H21 1.088051
P7 C8 1.828713
P7 C10 1.834919
C8 H23 1.090813
C8 H22 1.090341
C8 C9 1.540442
C9 H25 1.088837
C9 H24 1.090519
C9 H26 1.089119
C10 C11 1.520580
C10 H28 1.092721
C10 H27 1.100525
C11 H30 1.091149
C11 H29 1.088784
C11 H31 1.088277

Total SCF energy

Value Units
Total Energy -1395.21619710 Eh
Nuclear Repulsion 978.30942100 Eh
Electronic Energy -2373.52561810 Eh
One Electron Energy -3828.65943276 Eh
Two Electron Energy 1455.13381466 Eh
Potential Energy -2786.12439084 Eh
Kinetic Energy 1390.90819374 Eh
Virial Ratio 2.00309726

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.80010 4.04819 2.24809
y 0.23949 -0.67981 -0.44032
z 0.24688 -0.58459 -0.33771
μ [Debye] 5.88570

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.2161971 Eh
Dispersion correction -0.01930486 Eh
Final Single Point Energy -1395.19938116 Eh
Nuclear Repulsion 978.309421 Eh
Zero point vibrational energy 0.27484339 Eh
Total enthalpy -1394.90597461 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02731227 Eh
Rotational entropy 0.0152994 Eh
Translational entropy 0.01992375 Eh
Final entropy 0.06253542 Eh
Final Gibbs free energy -1394.96851003 Eh

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