GENERAL INFO

Title: S_39_P_1_39_O_P_1_39_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487662
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20OP2S
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
C1 H13 1.090450
C1 H15 1.089830
C1 H14 1.090060
C1 C2 1.519834
C2 H17 1.092752
C2 H16 1.093433
C2 P3 1.852144
P3 C4 1.852945
P3 S6 2.217181
C4 H19 1.091611
C4 C5 1.526188
C4 H18 1.092526
C5 H21 1.090196
C5 H22 1.090795
C5 H20 1.090079
S6 O12 1.510329
S6 P7 2.192391
P7 C8 1.847550
P7 C10 1.857184
C8 C9 1.524965
C8 H24 1.091766
C8 H23 1.091376
C9 H27 1.090191
C9 H25 1.090421
C9 H26 1.090570
C10 H28 1.094130
C10 C11 1.522715
C10 H29 1.093167
C11 H32 1.087605
C11 H30 1.089671
C11 H31 1.090641

Total SCF energy

Value Units
Total Energy -1470.98846407 Eh
Nuclear Repulsion 1149.74384746 Eh
Electronic Energy -2620.73231153 Eh
One Electron Energy -4311.82366555 Eh
Two Electron Energy 1691.09135403 Eh
Potential Energy -2940.04557542 Eh
Kinetic Energy 1469.05711135 Eh
Virial Ratio 2.00131469
MP2 Energy -1472.1338524 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.58373 0.22236 -0.36137
y 0.68002 0.15503 0.83505
z 0.23996 -0.70626 -0.46631
μ [Debye] 2.59879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1470.98846407 Eh
Dispersion correction -0.02977315 Eh
Final Single Point Energy -1472.16362555 Eh
Nuclear Repulsion 1149.74384746 Eh
MP2 Energy -1472.1338524 Eh

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