GENERAL INFO

Title: Parathion_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381612
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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 P2 1.913050
P2 O4 1.586571
P2 O5 1.590479
P2 O3 1.624011
O3 C9 1.364316
O4 C10 1.445499
O5 C11 1.447909
O6 N8 1.210581
O7 N8 1.210512
N8 C14 1.446800
C9 C12 1.391216
C9 C13 1.392042
C10 H19 1.087726
C10 H20 1.091267
C10 C17 1.508621
C11 C18 1.507167
C11 H21 1.091320
C11 H22 1.088538
C12 C15 1.382099
C12 H23 1.079669
C13 H24 1.081676
C13 C16 1.378439
C14 C15 1.386086
C14 C16 1.388830
C15 H25 1.080266
C16 H26 1.080199
C17 H27 1.090569
C17 H28 1.089737
C17 H29 1.090074
C18 H31 1.089900
C18 H30 1.090376
C18 H32 1.089593

Solvation input

CPCM Dielectric -0.02713652Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.03727065 Eh
Nuclear Repulsion 1667.66616449 Eh
Electronic Energy -3227.70343514 Eh
One Electron Energy -5457.15987509 Eh
Two Electron Energy 2229.45643995 Eh
Potential Energy -3115.27662031 Eh
Kinetic Energy 1555.23934967 Eh
Virial Ratio 2.00308500
Dispersion correction -0.014921098 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.66696 18.44832 -2.21864
y -0.78976 0.78123 -0.00853
z 10.14724 -9.25256 0.89467
μ [Debye] 6.08062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03727065 Eh
Final Single Point Energy -1560.05219174
CPCM Dielectric -0.02713652 Eh
Nuclear Repulsion 1667.66616449 Eh
Dispersion correction -0.014921098 Eh

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