GENERAL INFO

Title: S_37_P_1_37_O_P_1_37_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487636
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2S
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
O1 S2 1.510149
S2 P3 2.203653
S2 P6 2.204627
P3 C4 1.843156
P3 C5 1.849488
C4 H11 1.090591
C4 H10 1.087683
C4 H9 1.091249
C5 H12 1.090237
C5 H13 1.090381
C5 H14 1.089037
P6 C7 1.842724
P6 C8 1.849383
C7 H15 1.090635
C7 H16 1.087553
C7 H17 1.091215
C8 H20 1.090223
C8 H18 1.089047
C8 H19 1.090381

Total SCF energy

Value Units
Total Energy -1314.01682329 Eh
Nuclear Repulsion 689.87408761 Eh
Electronic Energy -2003.89091090 Eh
One Electron Energy -3184.12562967 Eh
Two Electron Energy 1180.23471877 Eh
Potential Energy -2624.53406280 Eh
Kinetic Energy 1310.51723951 Eh
Virial Ratio 2.00267038

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.05471 0.06004 0.00534
y 4.11617 -3.66498 0.45118
z 6.22952 -6.48993 -0.26040
μ [Debye] 1.32419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1314.01682329 Eh
Dispersion correction -0.01298591 Eh
Final Single Point Energy -1314.00795431 Eh
Nuclear Repulsion 689.87408761 Eh
Zero point vibrational energy 0.16313402 Eh
Total enthalpy -1313.83136706 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01708592 Eh
Rotational entropy 0.01423311 Eh
Translational entropy 0.01962398 Eh
Final entropy 0.05094302 Eh
Final Gibbs free energy -1313.88231008 Eh

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