GENERAL INFO

Title: Parathion_CONF134_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381631
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 1.915323
P2 O4 1.590398
P2 O5 1.583077
P2 O3 1.630795
O3 C9 1.371000
O4 C10 1.445075
O5 C11 1.451344
O6 N8 1.209769
O7 N8 1.209903
N8 C14 1.450571
C9 C12 1.387740
C9 C13 1.387525
C10 C17 1.507594
C10 H20 1.088559
C10 H19 1.090748
C11 H22 1.090875
C11 C18 1.505721
C11 H21 1.090450
C12 C15 1.381670
C12 H23 1.081488
C13 C16 1.382061
C13 H24 1.081034
C14 C15 1.388174
C14 C16 1.387545
C15 H25 1.080175
C16 H26 1.080040
C17 H29 1.090691
C17 H28 1.089812
C17 H27 1.090624
C18 H30 1.090045
C18 H31 1.089850
C18 H32 1.089828

Solvation input

CPCM Dielectric -0.02851908Eh

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 -1560.03870086 Eh
Nuclear Repulsion 1688.64067932 Eh
Electronic Energy -3248.67938018 Eh
One Electron Energy -5499.14134841 Eh
Two Electron Energy 2250.46196823 Eh
Potential Energy -3115.27732049 Eh
Kinetic Energy 1555.23861963 Eh
Virial Ratio 2.00308640
Dispersion correction -0.015884274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.70671 13.70223 -2.00448
y 1.05212 -1.36908 -0.31695
z 9.40662 -7.37873 2.02789
μ [Debye] 7.29222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03870086 Eh
Final Single Point Energy -1560.05458514
CPCM Dielectric -0.02851908 Eh
Nuclear Repulsion 1688.64067932 Eh
Dispersion correction -0.015884274 Eh

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