GENERAL INFO

Title: Parathion_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381646
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 1.911938
P2 O4 1.588599
P2 O5 1.587643
P2 O3 1.632475
O3 C9 1.357862
O4 C10 1.444170
O5 C11 1.449641
O6 N8 1.209473
O7 N8 1.209285
N8 C14 1.448729
C9 C12 1.391142
C9 C13 1.392029
C10 H20 1.091607
C10 H19 1.088720
C10 C17 1.507985
C11 H21 1.089476
C11 C18 1.506921
C11 H22 1.091468
C12 C15 1.382663
C12 H23 1.080741
C13 C16 1.378909
C13 H24 1.082025
C14 C15 1.386103
C14 C16 1.388736
C15 H25 1.080398
C16 H26 1.080546
C17 H28 1.090865
C17 H27 1.091263
C17 H29 1.090213
C18 H31 1.090954
C18 H30 1.090127
C18 H32 1.089567

Solvation input

CPCM Dielectric -0.02478325Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.04618941 Eh
Nuclear Repulsion 1663.17789605 Eh
Electronic Energy -3223.22408546 Eh
One Electron Energy -5448.29013262 Eh
Two Electron Energy 2225.06604716 Eh
Potential Energy -3115.27452241 Eh
Kinetic Energy 1555.22833300 Eh
Virial Ratio 2.00309785
Dispersion correction -0.015043553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.98816 23.71115 -3.27701
y -6.88964 5.75950 -1.13015
z 4.21602 -2.72529 1.49072
μ [Debye] 9.59113

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04618941 Eh
Final Single Point Energy -1560.06123296
CPCM Dielectric -0.02478325 Eh
Nuclear Repulsion 1663.17789605 Eh
Dispersion correction -0.015043553 Eh

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