GENERAL INFO

Title: Parathion_CONF119_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381638
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 1.916466
P2 O3 1.633589
P2 O5 1.590244
P2 O4 1.581518
O3 C9 1.370814
O4 C10 1.449066
O5 C11 1.445426
O6 N8 1.209650
O7 N8 1.209759
N8 C14 1.450667
C9 C12 1.387767
C9 C13 1.387985
C10 H19 1.088245
C10 C17 1.508888
C10 H20 1.090796
C11 C18 1.506530
C11 H22 1.090578
C11 H21 1.088657
C12 C15 1.381912
C12 H23 1.081419
C13 C16 1.381987
C13 H24 1.080764
C14 C15 1.387593
C14 C16 1.387591
C15 H25 1.079969
C16 H26 1.079986
C17 H27 1.090016
C17 H29 1.089532
C17 H28 1.090334
C18 H30 1.089891
C18 H32 1.090779
C18 H31 1.090333

Solvation input

CPCM Dielectric -0.02907165Eh

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 -1560.03636674 Eh
Nuclear Repulsion 1701.92237479 Eh
Electronic Energy -3261.95874153 Eh
One Electron Energy -5525.81583750 Eh
Two Electron Energy 2263.85709597 Eh
Potential Energy -3115.27331843 Eh
Kinetic Energy 1555.23695169 Eh
Virial Ratio 2.00308597
Dispersion correction -0.016552532 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.69415 11.22771 -2.46643
y -1.48945 1.78263 0.29318
z 11.95156 -9.86130 2.09026
μ [Debye] 8.25142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03636674 Eh
Final Single Point Energy -1560.05291928
CPCM Dielectric -0.02907165 Eh
Nuclear Repulsion 1701.92237479 Eh
Dispersion correction -0.016552532 Eh

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