GENERAL INFO

Title: Omethoate_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381942
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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 2.092796
S1 C8 1.828866
P2 O3 1.599247
P2 O5 1.475663
P2 O4 1.585597
O3 C10 1.423403
O4 C11 1.421414
O6 C9 1.211827
N7 C9 1.348349
N7 C12 1.438765
N7 H15 1.010940
C8 H14 1.088708
C8 C9 1.523821
C8 H13 1.087970
C10 H17 1.090364
C10 H16 1.086972
C10 H18 1.092180
C11 H19 1.089900
C11 H21 1.086976
C11 H20 1.092352
C12 H22 1.086025
C12 H24 1.090398
C12 H23 1.092546

Total SCF energy

Value Units
Total Energy -1293.15892764 Eh
Nuclear Repulsion 1053.53279027 Eh
Electronic Energy -2346.69171792 Eh
One Electron Energy -3873.78720868 Eh
Two Electron Energy 1527.09549076 Eh
Potential Energy -2582.57233382 Eh
Kinetic Energy 1289.41340618 Eh
Virial Ratio 2.00290483
Dispersion correction -0.009963554 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.10645 5.18297 1.07652
y 5.03160 -4.39668 0.63492
z -2.57071 2.13631 -0.43440
μ [Debye] 3.36317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.15892764 Eh
Final Single Point Energy -1293.1688912
Nuclear Repulsion 1053.53279027 Eh
Dispersion correction -0.009963554 Eh

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