GENERAL INFO

Title: Parathion_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381718
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 1.911389
P2 O5 1.590634
P2 O3 1.624350
P2 O4 1.588202
O3 C9 1.358068
O4 C10 1.435084
O5 C11 1.434525
O6 N8 1.206721
O7 N8 1.207015
N8 C14 1.456569
C9 C12 1.391307
C9 C13 1.390575
C10 C17 1.509271
C10 H19 1.091492
C10 H20 1.092773
C11 C18 1.511884
C11 H22 1.088924
C11 H21 1.092643
C12 C15 1.379821
C12 H23 1.081372
C13 C16 1.382508
C13 H24 1.079733
C14 C16 1.384421
C14 C15 1.386804
C15 H25 1.079940
C16 H26 1.079904
C17 H29 1.089560
C17 H27 1.090116
C17 H28 1.089743
C18 H30 1.089186
C18 H31 1.089861
C18 H32 1.090203

Total SCF energy

Value Units
Total Energy -1560.03159848 Eh
Nuclear Repulsion 1657.57650100 Eh
Electronic Energy -3217.60809948 Eh
One Electron Energy -5437.07394560 Eh
Two Electron Energy 2219.46584612 Eh
Potential Energy -3115.31978273 Eh
Kinetic Energy 1555.28818425 Eh
Virial Ratio 2.00304986
Dispersion correction -0.014244279 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.27158 24.72208 -2.54950
y -0.55841 0.70577 0.14736
z 3.05035 -2.37592 0.67443
μ [Debye] 6.71367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03159848 Eh
Final Single Point Energy -1560.04584276
Nuclear Repulsion 1657.576501 Eh
Dispersion correction -0.014244279 Eh

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