GENERAL INFO

Title: Parathion_CONF117_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381640
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 1.913858
P2 O4 1.589601
P2 O5 1.594606
P2 O3 1.621582
O3 C9 1.375751
O4 C10 1.448187
O5 C11 1.444677
O6 N8 1.209869
O7 N8 1.209806
N8 C14 1.450366
C9 C13 1.387320
C9 C12 1.386453
C10 H19 1.091002
C10 H20 1.087939
C10 C17 1.506453
C11 H22 1.090919
C11 H21 1.088423
C11 C18 1.507134
C12 C15 1.381814
C12 H23 1.080677
C13 C16 1.381557
C13 H24 1.081073
C14 C16 1.387651
C14 C15 1.386950
C15 H25 1.079860
C16 H26 1.079868
C17 H29 1.089463
C17 H27 1.089283
C17 H28 1.090525
C18 H31 1.090456
C18 H30 1.090582
C18 H32 1.089511

Solvation input

CPCM Dielectric -0.02864298Eh

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 -1560.03760144 Eh
Nuclear Repulsion 1677.64578799 Eh
Electronic Energy -3237.68338943 Eh
One Electron Energy -5477.30237652 Eh
Two Electron Energy 2239.61898709 Eh
Potential Energy -3115.28737685 Eh
Kinetic Energy 1555.24977542 Eh
Virial Ratio 2.00307849
Dispersion correction -0.015076015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.68081 13.86460 -1.81621
y -1.61571 1.14777 -0.46793
z 6.04267 -4.98795 1.05472
μ [Debye] 5.46930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03760144 Eh
Final Single Point Energy -1560.05267745
CPCM Dielectric -0.02864298 Eh
Nuclear Repulsion 1677.64578799 Eh
Dispersion correction -0.015076015 Eh

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