GENERAL INFO

Title: Parathion_CONF96_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381696
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 1.914872
P2 O3 1.630884
P2 O4 1.584157
P2 O5 1.588136
O3 C9 1.366120
O4 C10 1.436243
O5 C11 1.436136
O6 N8 1.206397
O7 N8 1.206086
N8 C14 1.459852
C9 C12 1.388132
C9 C13 1.388034
C10 C17 1.509079
C10 H19 1.089866
C10 H20 1.092538
C11 H21 1.089500
C11 H22 1.091707
C11 C18 1.509905
C12 C15 1.382387
C12 H23 1.081186
C13 C16 1.383012
C13 H24 1.080646
C14 C16 1.385994
C14 C15 1.386108
C15 H25 1.079905
C16 H26 1.079851
C17 H27 1.089627
C17 H29 1.089362
C17 H28 1.090251
C18 H31 1.090534
C18 H30 1.089462
C18 H32 1.090102

Total SCF energy

Value Units
Total Energy -1560.03094741 Eh
Nuclear Repulsion 1688.97360563 Eh
Electronic Energy -3249.00455304 Eh
One Electron Energy -5499.96369981 Eh
Two Electron Energy 2250.95914677 Eh
Potential Energy -3115.33154398 Eh
Kinetic Energy 1555.30059657 Eh
Virial Ratio 2.00304144
Dispersion correction -0.015531748 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.82665 15.96131 -1.86534
y -1.36926 1.58601 0.21675
z -0.16770 0.74721 0.57952
μ [Debye] 4.99534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03094741 Eh
Final Single Point Energy -1560.04647916
Nuclear Repulsion 1688.97360563 Eh
Dispersion correction -0.015531748 Eh

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