GENERAL INFO

Title: S_38_P_1_38_O_P_1_38_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487650
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11OPS
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 0

Bond distances

Atom1 Atom2 Distance
S1 O7 1.500903
S1 P2 2.206270
S1 H8 1.375780
P2 C5 1.854495
P2 C3 1.850049
C3 H10 1.093442
C3 H9 1.091902
C3 C4 1.522327
C4 H12 1.090295
C4 H13 1.090204
C4 H11 1.089772
C5 H14 1.093205
C5 H15 1.093128
C5 C6 1.522829
C6 H16 1.090577
C6 H18 1.089891
C6 H17 1.089915

Total SCF energy

Value Units
Total Energy -972.55331714 Eh
Nuclear Repulsion 488.36059108 Eh
Electronic Energy -1460.91390822 Eh
One Electron Energy -2309.26459424 Eh
Two Electron Energy 848.35068602 Eh
Potential Energy -1943.84792762 Eh
Kinetic Energy 971.29461049 Eh
Virial Ratio 2.00129591
MP2 Energy -973.24032381 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.65598 -0.63296 0.02302
y -6.94037 6.13331 -0.80706
z -0.54084 1.36961 0.82878
μ [Debye] 2.94096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -972.55331714 Eh
Dispersion correction -0.01428276 Eh
Final Single Point Energy -973.25460658 Eh
Nuclear Repulsion 488.36059108 Eh
MP2 Energy -973.24032381 Eh

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