GENERAL INFO

Title: Parathion_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381609
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 1.917825
P2 O3 1.627351
P2 O4 1.588059
P2 O5 1.585223
O3 C9 1.372431
O4 C10 1.444114
O5 C11 1.446887
O6 N8 1.209745
O7 N8 1.209514
N8 C14 1.449912
C9 C13 1.386762
C9 C12 1.387034
C10 C17 1.508024
C10 H20 1.091182
C10 H19 1.087790
C11 H22 1.088445
C11 H21 1.090861
C11 C18 1.506549
C12 C15 1.381992
C12 H23 1.080426
C13 H24 1.081127
C13 C16 1.381527
C14 C16 1.387233
C14 C15 1.386811
C15 H25 1.079711
C16 H26 1.079681
C17 H29 1.089630
C17 H27 1.090148
C17 H28 1.090446
C18 H31 1.089506
C18 H32 1.090298
C18 H30 1.089797

Solvation input

CPCM Dielectric -0.02541606Eh

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 -1560.03763770 Eh
Nuclear Repulsion 1669.87328502 Eh
Electronic Energy -3229.91092271 Eh
One Electron Energy -5462.13254965 Eh
Two Electron Energy 2232.22162694 Eh
Potential Energy -3115.30642514 Eh
Kinetic Energy 1555.26878744 Eh
Virial Ratio 2.00306625
Dispersion correction -0.014711279 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.67085 23.67950 -2.99135
y 0.71937 -1.35021 -0.63084
z 2.80414 -2.07262 0.73152
μ [Debye] 7.99001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.0376377 Eh
Final Single Point Energy -1560.05234898
CPCM Dielectric -0.02541606 Eh
Nuclear Repulsion 1669.87328502 Eh
Dispersion correction -0.014711279 Eh

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