GENERAL INFO

Title: Parathion_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381701
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 1.911401
P2 O4 1.587850
P2 O5 1.590654
P2 O3 1.623177
O3 C9 1.358577
O4 C10 1.436218
O5 C11 1.434606
O6 N8 1.206739
O7 N8 1.206905
N8 C14 1.456456
C9 C13 1.390476
C9 C12 1.390245
C10 H19 1.089712
C10 H20 1.091937
C10 C17 1.509689
C11 H21 1.091257
C11 C18 1.509190
C11 H22 1.093268
C12 C15 1.382483
C12 H23 1.079865
C13 C16 1.379852
C13 H24 1.081305
C14 C15 1.384816
C14 C16 1.386759
C15 H25 1.079873
C16 H26 1.079842
C17 H27 1.090051
C17 H28 1.089276
C17 H29 1.089549
C18 H31 1.089459
C18 H32 1.089366
C18 H30 1.089769

Total SCF energy

Value Units
Total Energy -1560.03168290 Eh
Nuclear Repulsion 1656.31516681 Eh
Electronic Energy -3216.34684971 Eh
One Electron Energy -5434.59033247 Eh
Two Electron Energy 2218.24348276 Eh
Potential Energy -3115.32562288 Eh
Kinetic Energy 1555.29393998 Eh
Virial Ratio 2.00304620
Dispersion correction -0.014021433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.06840 21.48728 -2.58112
y -2.57006 2.47494 -0.09511
z -0.24707 0.91899 0.67193
μ [Debye] 6.78366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.0316829 Eh
Final Single Point Energy -1560.04570433
Nuclear Repulsion 1656.31516681 Eh
Dispersion correction -0.014021433 Eh

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