GENERAL INFO

Title: Parathion_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381624
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 1.918440
P2 O3 1.625825
P2 O4 1.587564
P2 O5 1.592371
O3 C9 1.373842
O4 C10 1.445400
O5 C11 1.445216
O6 N8 1.209693
O7 N8 1.209675
N8 C14 1.451144
C9 C13 1.387186
C9 C12 1.386972
C10 H20 1.091732
C10 H19 1.088247
C10 C17 1.509675
C11 C18 1.507175
C11 H21 1.088528
C11 H22 1.090821
C12 C15 1.381922
C12 H23 1.081345
C13 C16 1.382107
C13 H24 1.080788
C14 C15 1.387538
C14 C16 1.387159
C15 H25 1.080009
C16 H26 1.079941
C17 H27 1.089902
C17 H28 1.090493
C17 H29 1.091041
C18 H32 1.090662
C18 H31 1.089649
C18 H30 1.090771

Solvation input

CPCM Dielectric -0.02636715Eh

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 -1560.03756905 Eh
Nuclear Repulsion 1700.23257215 Eh
Electronic Energy -3260.27014120 Eh
One Electron Energy -5522.54240024 Eh
Two Electron Energy 2262.27225904 Eh
Potential Energy -3115.28644436 Eh
Kinetic Energy 1555.24887531 Eh
Virial Ratio 2.00307905
Dispersion correction -0.016497643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.06978 16.39410 -2.67568
y -6.27583 6.20130 -0.07453
z 4.05010 -3.08631 0.96379
μ [Debye] 7.23127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03756905 Eh
Final Single Point Energy -1560.05406669
CPCM Dielectric -0.02636715 Eh
Nuclear Repulsion 1700.23257215 Eh
Dispersion correction -0.016497643 Eh

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