GENERAL INFO

Title: S_39_R_1_39_R_1_39_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487665
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20P2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.523545
C1 H13 1.087981
C1 H12 1.087911
C1 H14 1.088887
C2 P3 1.791779
C2 H16 1.100665
C2 H15 1.100854
P3 S6 1.925400
P3 C4 1.797185
C4 H17 1.100927
C4 C5 1.534318
C4 H18 1.094312
C5 H20 1.089288
C5 H19 1.087857
C5 H21 1.088050
P7 C8 1.828712
P7 C10 1.834919
C8 H23 1.090814
C8 H22 1.090341
C8 C9 1.540443
C9 H25 1.088837
C9 H24 1.090519
C9 H26 1.089118
C10 C11 1.520580
C10 H28 1.092721
C10 H27 1.100524
C11 H30 1.091149
C11 H29 1.088785
C11 H31 1.088276

Total SCF energy

Value Units
Total Energy -1395.30478122 Eh
Nuclear Repulsion 978.30942058 Eh
Electronic Energy -2373.61420180 Eh
One Electron Energy -3829.83944989 Eh
Two Electron Energy 1456.22524809 Eh
Potential Energy -2788.86378997 Eh
Kinetic Energy 1393.55900875 Eh
Virial Ratio 2.00125274
MP2 Energy -1396.29372777 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.80010 4.10239 2.30229
y 0.23949 -0.62465 -0.38516
z 0.24688 -0.56877 -0.32189
μ [Debye] 5.98943

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.30478122 Eh
Dispersion correction -0.02648164 Eh
Final Single Point Energy -1396.32020941 Eh
Nuclear Repulsion 978.30942058 Eh
MP2 Energy -1396.29372777 Eh

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