GENERAL INFO

Title: Parathion_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381704
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 1.913881
P2 O3 1.624445
P2 O4 1.588697
P2 O5 1.589652
O3 C9 1.366987
O4 C10 1.437051
O5 C11 1.434859
O6 N8 1.206171
O7 N8 1.206380
N8 C14 1.459765
C9 C13 1.387428
C9 C12 1.387342
C10 H20 1.092982
C10 H19 1.089923
C10 C17 1.509384
C11 C18 1.511186
C11 H21 1.092277
C11 H22 1.089038
C12 C15 1.382848
C12 H23 1.081230
C13 H24 1.080509
C13 C16 1.382284
C14 C15 1.386076
C14 C16 1.385869
C15 H25 1.079822
C16 H26 1.079746
C17 H27 1.089540
C17 H29 1.090415
C17 H28 1.089743
C18 H32 1.089370
C18 H30 1.089986
C18 H31 1.090186

Total SCF energy

Value Units
Total Energy -1560.03197694 Eh
Nuclear Repulsion 1669.79448503 Eh
Electronic Energy -3229.82646198 Eh
One Electron Energy -5461.69037467 Eh
Two Electron Energy 2231.86391269 Eh
Potential Energy -3115.32972481 Eh
Kinetic Energy 1555.29774786 Eh
Virial Ratio 2.00304394
Dispersion correction -0.014579100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.96975 23.67876 -2.29100
y -0.60640 0.63659 0.03019
z 0.49817 0.15244 0.65062
μ [Debye] 6.05401

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03197694 Eh
Final Single Point Energy -1560.04655604
Nuclear Repulsion 1669.79448503 Eh
Dispersion correction -0.014579100 Eh

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