GENERAL INFO

Title: Ethoprophos_CONF436_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384024
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 P3 2.080505
S1 C6 1.828677
S2 P3 2.078626
S2 C7 1.831777
P3 O4 1.604788
P3 O5 1.481118
O4 C12 1.435854
C6 C8 1.518748
C6 H15 1.089605
C6 H14 1.092060
C7 H16 1.091150
C7 H17 1.091713
C7 C9 1.519575
C8 C10 1.522521
C8 H19 1.091307
C8 H18 1.091685
C9 H21 1.089940
C9 H20 1.094280
C9 C11 1.520150
C10 H22 1.091161
C10 H23 1.090722
C10 H24 1.089687
C11 H26 1.089596
C11 H25 1.090174
C11 H27 1.091647
C12 H28 1.089465
C12 H29 1.091877
C12 C13 1.512773
C13 H31 1.089490
C13 H30 1.090553
C13 H32 1.089452

Total SCF energy

Value Units
Total Energy -1604.67239939 Eh
Nuclear Repulsion 1291.92807254 Eh
Electronic Energy -2896.60047192 Eh
One Electron Energy -4777.54476811 Eh
Two Electron Energy 1880.94429619 Eh
Potential Energy -3205.02794463 Eh
Kinetic Energy 1600.35554525 Eh
Virial Ratio 2.00269743
Dispersion correction -0.013770454 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.11030 0.02475 0.13505
y -1.33478 1.26423 -0.07055
z -11.96439 11.86329 -0.10110
μ [Debye] 0.46480

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67239939 Eh
Final Single Point Energy -1604.68616984
Nuclear Repulsion 1291.92807254 Eh
Dispersion correction -0.013770454 Eh

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