GENERAL INFO

Title: Parathion_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381601
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 1.913167
P2 O5 1.588412
P2 O4 1.588351
P2 O3 1.629813
O3 C9 1.357708
O4 C10 1.449138
O5 C11 1.446407
O6 N8 1.210415
O7 N8 1.210609
N8 C14 1.446762
C9 C13 1.390977
C9 C12 1.390883
C10 H20 1.090470
C10 H19 1.088035
C10 C17 1.508286
C11 H22 1.087887
C11 H21 1.091063
C11 C18 1.507619
C12 C15 1.382464
C12 H23 1.080572
C13 C16 1.378344
C13 H24 1.081538
C14 C15 1.386548
C14 C16 1.388552
C15 H25 1.080126
C16 H26 1.079939
C17 H28 1.089077
C17 H27 1.090442
C17 H29 1.090079
C18 H31 1.090598
C18 H32 1.090416
C18 H30 1.089841

Solvation input

CPCM Dielectric -0.02988711Eh

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 -1560.03682548 Eh
Nuclear Repulsion 1674.53939953 Eh
Electronic Energy -3234.57622500 Eh
One Electron Energy -5471.12516538 Eh
Two Electron Energy 2236.54894038 Eh
Potential Energy -3115.27811060 Eh
Kinetic Energy 1555.24128512 Eh
Virial Ratio 2.00308347
Dispersion correction -0.015505654 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.57250 20.78158 -3.79092
y 2.57779 -2.49139 0.08640
z 8.26565 -6.41994 1.84570
μ [Debye] 10.71939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03682548 Eh
Final Single Point Energy -1560.05233113
CPCM Dielectric -0.02988711 Eh
Nuclear Repulsion 1674.53939953 Eh
Dispersion correction -0.015505654 Eh

Report data Creative Commons License
This HTML file Creative Commons License