GENERAL INFO

Title: Parathion_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381705
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 1.914700
P2 O3 1.630531
P2 O5 1.589834
P2 O4 1.586189
O3 C9 1.366734
O4 C10 1.434384
O5 C11 1.436439
O6 N8 1.205944
O7 N8 1.206540
N8 C14 1.460026
C9 C12 1.387990
C9 C13 1.388089
C10 C17 1.511166
C10 H20 1.089056
C10 H19 1.092457
C11 C18 1.509624
C11 H22 1.091740
C11 H21 1.089645
C12 C15 1.382295
C12 H23 1.081014
C13 C16 1.383254
C13 H24 1.080698
C14 C16 1.385830
C14 C15 1.386183
C15 H25 1.079849
C16 H26 1.079873
C17 H29 1.089150
C17 H28 1.090220
C17 H27 1.089749
C18 H30 1.089559
C18 H32 1.089858
C18 H31 1.090500

Total SCF energy

Value Units
Total Energy -1560.03136973 Eh
Nuclear Repulsion 1696.88982497 Eh
Electronic Energy -3256.92119470 Eh
One Electron Energy -5515.79748604 Eh
Two Electron Energy 2258.87629134 Eh
Potential Energy -3115.32476417 Eh
Kinetic Energy 1555.29339444 Eh
Virial Ratio 2.00304635
Dispersion correction -0.015724363 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.62988 11.80319 -1.82669
y 0.23936 -0.07505 0.16431
z 1.36845 -0.77358 0.59487
μ [Debye] 4.90090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03136973 Eh
Final Single Point Energy -1560.0470941
Nuclear Repulsion 1696.88982497 Eh
Dispersion correction -0.015724363 Eh

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