GENERAL INFO

Title: Parathion_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381602
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 1.912800
P2 O4 1.581167
P2 O5 1.586023
P2 O3 1.637068
O3 C9 1.360866
O4 C10 1.453780
O5 C11 1.449638
O6 N8 1.210492
O7 N8 1.210488
N8 C14 1.447108
C9 C13 1.390467
C9 C12 1.390854
C10 H20 1.090257
C10 C17 1.506984
C10 H19 1.088242
C11 H21 1.091685
C11 H22 1.088630
C11 C18 1.506188
C12 C15 1.381811
C12 H23 1.080969
C13 C16 1.379739
C13 H24 1.081573
C14 C15 1.386940
C14 C16 1.388211
C15 H25 1.080225
C16 H26 1.080176
C17 H27 1.089782
C17 H28 1.090429
C17 H29 1.089085
C18 H32 1.089759
C18 H31 1.089585
C18 H30 1.090064

Solvation input

CPCM Dielectric -0.02983896Eh

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 -1560.03860304 Eh
Nuclear Repulsion 1673.07285189 Eh
Electronic Energy -3233.11145493 Eh
One Electron Energy -5468.04788568 Eh
Two Electron Energy 2234.93643075 Eh
Potential Energy -3115.27117489 Eh
Kinetic Energy 1555.23257185 Eh
Virial Ratio 2.00309023
Dispersion correction -0.015196339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.82892 16.01495 -2.81397
y -1.39334 0.88979 -0.50354
z 8.35455 -6.11631 2.23824
μ [Debye] 9.22840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03860304 Eh
Final Single Point Energy -1560.05379938
CPCM Dielectric -0.02983896 Eh
Nuclear Repulsion 1673.07285189 Eh
Dispersion correction -0.015196339 Eh

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