GENERAL INFO

Title: Parathion_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381618
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 1.913786
P2 O5 1.591503
P2 O4 1.587959
P2 O3 1.623914
O3 C9 1.364254
O4 C10 1.445267
O5 C11 1.444964
O6 N8 1.210638
O7 N8 1.210465
N8 C14 1.446861
C9 C12 1.391039
C9 C13 1.391509
C10 C17 1.507727
C10 H19 1.087908
C10 H20 1.091396
C11 C18 1.508193
C11 H21 1.087994
C11 H22 1.091259
C12 C15 1.382226
C12 H23 1.079485
C13 C16 1.378927
C13 H24 1.081500
C14 C15 1.386198
C14 C16 1.388338
C15 H25 1.080160
C16 H26 1.080038
C17 H28 1.090200
C17 H29 1.089587
C17 H27 1.090174
C18 H30 1.089905
C18 H32 1.090432
C18 H31 1.090257

Solvation input

CPCM Dielectric -0.02692548Eh

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 -1560.03801532 Eh
Nuclear Repulsion 1682.16673470 Eh
Electronic Energy -3242.20475001 Eh
One Electron Energy -5486.15591982 Eh
Two Electron Energy 2243.95116981 Eh
Potential Energy -3115.27698763 Eh
Kinetic Energy 1555.23897231 Eh
Virial Ratio 2.00308573
Dispersion correction -0.015526984 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.26036 13.19482 -2.06554
y -0.75735 0.92801 0.17066
z 8.41428 -7.49440 0.91987
μ [Debye] 5.76364

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03801532 Eh
Final Single Point Energy -1560.0535423
CPCM Dielectric -0.02692548 Eh
Nuclear Repulsion 1682.1667347 Eh
Dispersion correction -0.015526984 Eh

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