GENERAL INFO

Title: Parathion_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381697
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 1.913524
P2 O4 1.590840
P2 O3 1.623031
P2 O5 1.589226
O3 C9 1.366581
O4 C10 1.434885
O5 C11 1.434199
O6 N8 1.206134
O7 N8 1.206357
N8 C14 1.459346
C9 C13 1.387277
C9 C12 1.387498
C10 C17 1.511749
C10 H20 1.092264
C10 H19 1.088948
C11 H21 1.089068
C11 C18 1.511767
C11 H22 1.092594
C12 C15 1.382232
C12 H23 1.080630
C13 H24 1.081206
C13 C16 1.382379
C14 C16 1.386273
C14 C15 1.385887
C15 H25 1.079769
C16 H26 1.079879
C17 H28 1.090178
C17 H27 1.089210
C17 H29 1.089965
C18 H30 1.089915
C18 H32 1.090227
C18 H31 1.089274

Total SCF energy

Value Units
Total Energy -1560.03221542 Eh
Nuclear Repulsion 1677.90306530 Eh
Electronic Energy -3237.93528072 Eh
One Electron Energy -5477.90756237 Eh
Two Electron Energy 2239.97228166 Eh
Potential Energy -3115.33751766 Eh
Kinetic Energy 1555.30530224 Eh
Virial Ratio 2.00303922
Dispersion correction -0.014657451 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.09475 19.83681 -2.25795
y -1.59456 1.22450 -0.37006
z 1.89815 -1.34321 0.55494
μ [Debye] 5.98442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03221542 Eh
Final Single Point Energy -1560.04687287
Nuclear Repulsion 1677.9030653 Eh
Dispersion correction -0.014657451 Eh

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