GENERAL INFO

Title: Methidathion_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382223
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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 P4 2.080478
S1 C11 1.835330
S2 C12 1.796164
S2 C13 1.738403
S3 P4 1.910599
P4 O5 1.594716
P4 O6 1.613724
O5 C14 1.427469
O6 C15 1.420839
O7 C13 1.315318
O7 C16 1.423884
O8 C12 1.196503
N9 N10 1.360321
N9 C12 1.368474
N9 C11 1.427609
N10 C13 1.272328
C11 H17 1.085942
C11 H18 1.089831
C14 H19 1.091332
C14 H21 1.088293
C14 H20 1.086432
C15 H22 1.090479
C15 H23 1.087504
C15 H24 1.092222
C16 H27 1.085802
C16 H26 1.090952
C16 H25 1.090572

Total SCF energy

Value Units
Total Energy -2181.76601917 Eh
Nuclear Repulsion 1845.09754770 Eh
Electronic Energy -4026.86356686 Eh
One Electron Energy -6678.57564278 Eh
Two Electron Energy 2651.71207591 Eh
Potential Energy -4358.29089431 Eh
Kinetic Energy 2176.52487514 Eh
Virial Ratio 2.00240803
Dispersion correction -0.015678009 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.20282 1.68748 -1.51534
y 4.93595 -4.22583 0.71012
z 1.44560 -1.49129 -0.04569
μ [Debye] 4.25524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76601917 Eh
Final Single Point Energy -2181.78169718
Nuclear Repulsion 1845.0975477 Eh
Dispersion correction -0.015678009 Eh

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