GENERAL INFO

Title: S_37_P_1_37_O_P_1_37_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487638
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2S
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
O1 S2 1.510149
S2 P3 2.203654
S2 P6 2.204627
P3 C4 1.843155
P3 C5 1.849489
C4 H11 1.090591
C4 H10 1.087683
C4 H9 1.091249
C5 H12 1.090237
C5 H13 1.090381
C5 H14 1.089036
P6 C7 1.842725
P6 C8 1.849383
C7 H15 1.090635
C7 H16 1.087553
C7 H17 1.091215
C8 H20 1.090223
C8 H18 1.089048
C8 H19 1.090381

Total SCF energy

Value Units
Total Energy -1314.25803890 Eh
Nuclear Repulsion 689.87408788 Eh
Electronic Energy -2004.13212678 Eh
One Electron Energy -3184.73545191 Eh
Two Electron Energy 1180.60332513 Eh
Potential Energy -2626.97865209 Eh
Kinetic Energy 1312.72061319 Eh
Virial Ratio 2.00117118
MP2 Energy -1315.03356589 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.05471 0.06313 0.00842
y 4.11617 -3.55588 0.56029
z 6.22952 -6.62614 -0.39661
μ [Debye] 1.74497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1314.2580389 Eh
Dispersion correction -0.02001371 Eh
Final Single Point Energy -1315.0535796 Eh
Nuclear Repulsion 689.87408788 Eh
MP2 Energy -1315.03356589 Eh

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