GENERAL INFO

Title: Parathion_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381708
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 1.914913
P2 O3 1.631513
P2 O5 1.589916
P2 O4 1.585513
O3 C9 1.366384
O4 C10 1.434250
O5 C11 1.436372
O6 N8 1.206495
O7 N8 1.206188
N8 C14 1.460098
C9 C13 1.388564
C9 C12 1.388310
C10 C17 1.511990
C10 H20 1.088889
C10 H19 1.092359
C11 C18 1.510381
C11 H22 1.091703
C11 H21 1.089584
C12 C15 1.382481
C12 H23 1.081143
C13 C16 1.383220
C13 H24 1.080680
C14 C16 1.386059
C14 C15 1.386439
C15 H25 1.079942
C16 H26 1.079937
C17 H28 1.089138
C17 H27 1.090185
C17 H29 1.089662
C18 H32 1.089543
C18 H31 1.090165
C18 H30 1.090558

Total SCF energy

Value Units
Total Energy -1560.03103756 Eh
Nuclear Repulsion 1699.53694967 Eh
Electronic Energy -3259.56798722 Eh
One Electron Energy -5521.06743267 Eh
Two Electron Energy 2261.49944544 Eh
Potential Energy -3115.31695099 Eh
Kinetic Energy 1555.28591343 Eh
Virial Ratio 2.00305097
Dispersion correction -0.015951378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.00978 11.25460 -1.75517
y 0.99713 -0.73100 0.26613
z 1.47539 -0.87408 0.60132
μ [Debye] 4.76412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03103756 Eh
Final Single Point Energy -1560.04698894
Nuclear Repulsion 1699.53694967 Eh
Dispersion correction -0.015951378 Eh

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