GENERAL INFO

Title: Parathion_CONF102_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381641
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 1.917895
P2 O4 1.585345
P2 O5 1.588280
P2 O3 1.626755
O3 C9 1.374018
O4 C10 1.445586
O5 C11 1.446851
O6 N8 1.209799
O7 N8 1.209654
N8 C14 1.450776
C9 C13 1.387253
C9 C12 1.387451
C10 H20 1.090814
C10 H19 1.088808
C10 C17 1.506078
C11 H21 1.088929
C11 C18 1.506105
C11 H22 1.091740
C12 C15 1.381863
C12 H23 1.081066
C13 H24 1.080980
C13 C16 1.382030
C14 C16 1.387597
C14 C15 1.387367
C15 H25 1.079948
C16 H26 1.080111
C17 H28 1.089852
C17 H27 1.090120
C17 H29 1.089998
C18 H32 1.089904
C18 H31 1.090372
C18 H30 1.090252

Solvation input

CPCM Dielectric -0.02584938Eh

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 -1560.03792962 Eh
Nuclear Repulsion 1671.61124111 Eh
Electronic Energy -3231.64917073 Eh
One Electron Energy -5465.62657411 Eh
Two Electron Energy 2233.97740338 Eh
Potential Energy -3115.28813425 Eh
Kinetic Energy 1555.25020462 Eh
Virial Ratio 2.00307843
Dispersion correction -0.014625216 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.66695 19.64282 -3.02413
y -2.53518 2.75045 0.21527
z -0.79428 1.73634 0.94207
μ [Debye] 8.06964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03792962 Eh
Final Single Point Energy -1560.05255484
CPCM Dielectric -0.02584938 Eh
Nuclear Repulsion 1671.61124111 Eh
Dispersion correction -0.014625216 Eh

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