GENERAL INFO

Title: Ethoprophos_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383854
Program: Orca 5.0.4 - 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 C6 1.836224
S1 P3 2.080459
S2 C7 1.834458
S2 P3 2.081250
P3 O5 1.485952
P3 O4 1.598457
O4 C12 1.441136
C6 H14 1.091456
C6 C8 1.517812
C6 H15 1.089028
C7 C9 1.516739
C7 H16 1.091361
C7 H17 1.089343
C8 H18 1.091522
C8 H19 1.093392
C8 C10 1.518148
C9 H21 1.091481
C9 H20 1.091807
C9 C11 1.521706
C10 H23 1.090639
C10 H22 1.090036
C10 H24 1.091454
C11 H27 1.091107
C11 H26 1.091150
C11 H25 1.090088
C12 H29 1.092723
C12 H28 1.092443
C12 C13 1.506189
C13 H32 1.089852
C13 H31 1.090181
C13 H30 1.089853

Solvation input

CPCM Dielectric -0.02641633Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1604.68170777 Eh
Nuclear Repulsion 1295.76071801 Eh
Electronic Energy -2900.44242578 Eh
One Electron Energy -4785.63950929 Eh
Two Electron Energy 1885.19708351 Eh
Potential Energy -3205.00297394 Eh
Kinetic Energy 1600.32126617 Eh
Virial Ratio 2.00272473
Dispersion correction -0.014477933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.38927 -6.96910 0.42017
y 2.54587 -2.63885 -0.09298
z 2.39988 -0.82913 1.57075
μ [Debye] 4.13966

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68170777 Eh
Final Single Point Energy -1604.6961857
CPCM Dielectric -0.02641633 Eh
Nuclear Repulsion 1295.76071801 Eh
Dispersion correction -0.014477933 Eh

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