GENERAL INFO

Title: Parathion_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381610
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 1.917183
P2 O3 1.627271
P2 O5 1.584138
P2 O4 1.586883
O3 C9 1.361438
O4 C10 1.446616
O5 C11 1.447616
O6 N8 1.210641
O7 N8 1.210318
N8 C14 1.446740
C9 C12 1.392011
C9 C13 1.391284
C10 C17 1.505593
C10 H19 1.091743
C10 H20 1.089858
C11 H22 1.088628
C11 H21 1.090608
C11 C18 1.506210
C12 C15 1.378840
C12 H23 1.081526
C13 C16 1.382265
C13 H24 1.080104
C14 C16 1.386229
C14 C15 1.388773
C15 H25 1.080001
C16 H26 1.080122
C17 H29 1.089818
C17 H28 1.089772
C17 H27 1.090032
C18 H32 1.089878
C18 H30 1.090213
C18 H31 1.089752

Solvation input

CPCM Dielectric -0.02647924Eh

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 -1560.03763022 Eh
Nuclear Repulsion 1656.27691169 Eh
Electronic Energy -3216.31454191 Eh
One Electron Energy -5434.70309098 Eh
Two Electron Energy 2218.38854907 Eh
Potential Energy -3115.28131771 Eh
Kinetic Energy 1555.24368749 Eh
Virial Ratio 2.00308244
Dispersion correction -0.014057379 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.53092 20.18030 -3.35062
y 2.77038 -3.20393 -0.43355
z 2.15485 -1.31652 0.83833
μ [Debye] 8.84802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03763022 Eh
Final Single Point Energy -1560.0516876
CPCM Dielectric -0.02647924 Eh
Nuclear Repulsion 1656.27691169 Eh
Dispersion correction -0.014057379 Eh

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