GENERAL INFO

Title: S_37_P_1_37_F_1_P_1_37_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487630
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2S
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
F1 S2 1.612971
S2 P3 2.222773
S2 P6 2.153843
P3 C5 1.832112
P3 C4 1.839860
C4 H11 1.089338
C4 H10 1.088796
C4 H9 1.092883
C5 H12 1.089029
C5 H14 1.092800
C5 H13 1.088636
P6 C7 1.832684
P6 C8 1.832593
C7 H16 1.088566
C7 H17 1.091708
C7 H15 1.088169
C8 H18 1.088056
C8 H19 1.091778
C8 H20 1.088528

Total SCF energy

Value Units
Total Energy -1338.35881259 Eh
Nuclear Repulsion 698.95891382 Eh
Electronic Energy -2037.31772642 Eh
One Electron Energy -3221.28333391 Eh
Two Electron Energy 1183.96560750 Eh
Potential Energy -2673.11399585 Eh
Kinetic Energy 1334.75518326 Eh
Virial Ratio 2.00269984

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.31676 1.17187 -0.14488
y 1.02933 -0.74108 0.28825
z -3.58353 3.17275 -0.41078
μ [Debye] 1.32763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1338.35881259 Eh
Dispersion correction -0.01210436 Eh
Final Single Point Energy -1338.35134841 Eh
Nuclear Repulsion 698.95891382 Eh
Zero point vibrational energy 0.16170261 Eh
Total enthalpy -1338.17562381 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01824361 Eh
Rotational entropy 0.01430002 Eh
Translational entropy 0.01964873 Eh
Final entropy 0.05219236 Eh
Final Gibbs free energy -1338.22781617 Eh

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