GENERAL INFO

Title: Isoxathion_CONF109_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382867
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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 1.914210
P2 O3 1.638284
P2 O5 1.582717
P2 O4 1.585457
O3 C10 1.345460
O4 C12 1.435554
O5 C13 1.436723
O6 C8 1.337340
O6 N7 1.355793
N7 C10 1.297606
C8 C9 1.454680
C8 C11 1.357618
C9 C14 1.394629
C9 C15 1.394600
C10 C11 1.410890
C11 H21 1.075000
C12 H22 1.093464
C12 H23 1.089863
C12 C18 1.510609
C13 C19 1.510350
C13 H24 1.092010
C13 H25 1.089152
C14 H26 1.082210
C14 C16 1.383020
C15 C17 1.384971
C15 H27 1.081282
C16 H34 1.081690
C16 C20 1.387775
C17 H35 1.081706
C17 C20 1.386720
C18 H29 1.089454
C18 H30 1.089066
C18 H28 1.090450
C19 H31 1.089461
C19 H32 1.090644
C19 H33 1.088797
C20 H36 1.081770

Total SCF energy

Value Units
Total Energy -1600.36758292 Eh
Nuclear Repulsion 1880.86507822 Eh
Electronic Energy -3481.23266114 Eh
One Electron Energy -5934.83439853 Eh
Two Electron Energy 2453.60173738 Eh
Potential Energy -3195.69856870 Eh
Kinetic Energy 1595.33098578 Eh
Virial Ratio 2.00315709
Dispersion correction -0.015924711 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.71374 2.13100 0.41726
y 1.42206 -0.76969 0.65237
z 6.34873 -5.81549 0.53324
μ [Debye] 2.38988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1600.36758292 Eh
Final Single Point Energy -1600.38350764
Nuclear Repulsion 1880.86507822 Eh
Dispersion correction -0.015924711 Eh

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