GENERAL INFO

Title: Parathion_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381711
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 1.911001
P2 O5 1.590813
P2 O4 1.590371
P2 O3 1.623811
O3 C9 1.359325
O4 C10 1.436008
O5 C11 1.434994
O6 N8 1.206854
O7 N8 1.206484
N8 C14 1.457466
C9 C12 1.389970
C9 C13 1.389837
C10 C17 1.510242
C10 H20 1.089895
C10 H19 1.092788
C11 H22 1.092431
C11 C18 1.512508
C11 H21 1.089049
C12 H23 1.081521
C12 C15 1.380501
C13 C16 1.382572
C13 H24 1.080697
C14 C16 1.385570
C14 C15 1.386445
C15 H25 1.080156
C16 H26 1.080059
C17 H29 1.090314
C17 H28 1.089719
C17 H27 1.090181
C18 H31 1.090013
C18 H30 1.090229
C18 H32 1.089385

Total SCF energy

Value Units
Total Energy -1560.03127517 Eh
Nuclear Repulsion 1676.64123488 Eh
Electronic Energy -3236.67251005 Eh
One Electron Energy -5475.22958116 Eh
Two Electron Energy 2238.55707111 Eh
Potential Energy -3115.31793422 Eh
Kinetic Energy 1555.28665905 Eh
Virial Ratio 2.00305064
Dispersion correction -0.014965935 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.81645 15.47418 -2.34228
y -0.18242 -0.13765 -0.32007
z 1.15250 -0.53959 0.61290
μ [Debye] 6.20758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03127517 Eh
Final Single Point Energy -1560.04624111
Nuclear Repulsion 1676.64123488 Eh
Dispersion correction -0.014965935 Eh

Report data Creative Commons License
This HTML file Creative Commons License