GENERAL INFO

Title: Parathion_CONF60_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381699
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 1.913764
P2 O5 1.589028
P2 O3 1.625352
P2 O4 1.591435
O3 C9 1.368563
O4 C10 1.434966
O5 C11 1.434439
O6 N8 1.206405
O7 N8 1.206046
N8 C14 1.460464
C9 C13 1.387321
C9 C12 1.387455
C10 C17 1.511632
C10 H19 1.088991
C10 H20 1.092102
C11 C18 1.509341
C11 H21 1.092625
C11 H22 1.091158
C12 C15 1.382353
C12 H23 1.080987
C13 C16 1.383144
C13 H24 1.080730
C14 C15 1.386032
C14 C16 1.385933
C15 H25 1.079836
C16 H26 1.079846
C17 H29 1.089265
C17 H28 1.090051
C17 H27 1.090043
C18 H30 1.089534
C18 H31 1.089597
C18 H32 1.090052

Total SCF energy

Value Units
Total Energy -1560.03203532 Eh
Nuclear Repulsion 1666.61825408 Eh
Electronic Energy -3226.65028940 Eh
One Electron Energy -5455.34277296 Eh
Two Electron Energy 2228.69248356 Eh
Potential Energy -3115.32009768 Eh
Kinetic Energy 1555.28806236 Eh
Virial Ratio 2.00305022
Dispersion correction -0.014337402 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.59027 24.28255 -2.30772
y 0.47894 -0.73337 -0.25443
z 2.23463 -1.60049 0.63414
μ [Debye] 6.11747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03203532 Eh
Final Single Point Energy -1560.04637272
Nuclear Repulsion 1666.61825408 Eh
Dispersion correction -0.014337402 Eh

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