GENERAL INFO

Title: Isoxathion_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382833
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 1.916602
P2 O4 1.584553
P2 O5 1.584938
P2 O3 1.635380
O3 C10 1.345608
O4 C12 1.434508
O5 C13 1.434852
O6 N7 1.356783
O6 C8 1.336481
N7 C10 1.297938
C8 C9 1.454755
C8 C11 1.358139
C9 C15 1.394808
C9 C14 1.394749
C10 C11 1.412448
C11 H21 1.074865
C12 C18 1.512232
C12 H22 1.088895
C12 H23 1.092422
C13 H24 1.091984
C13 C19 1.510767
C13 H25 1.089102
C14 C16 1.384962
C14 H26 1.081348
C15 C17 1.382846
C15 H27 1.082242
C16 C20 1.386804
C16 H34 1.081734
C17 H35 1.081686
C17 C20 1.387839
C18 H29 1.090335
C18 H30 1.089622
C18 H28 1.089016
C19 H31 1.090298
C19 H32 1.090540
C19 H33 1.089240
C20 H36 1.081773

Total SCF energy

Value Units
Total Energy -1600.36786044 Eh
Nuclear Repulsion 1895.84693488 Eh
Electronic Energy -3496.21479532 Eh
One Electron Energy -5964.65880953 Eh
Two Electron Energy 2468.44401421 Eh
Potential Energy -3195.69377942 Eh
Kinetic Energy 1595.32591898 Eh
Virial Ratio 2.00316045
Dispersion correction -0.016584843 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.04169 -1.58821 0.45348
y -0.87529 0.89820 0.02291
z 4.94052 -4.13098 0.80953
μ [Debye] 2.35923

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1600.36786044 Eh
Final Single Point Energy -1600.38444528
Nuclear Repulsion 1895.84693488 Eh
Dispersion correction -0.016584843 Eh

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