GENERAL INFO

Title: Methamidophos_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382248
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C2H8NO2PS
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 2.085586
S1 C6 1.817543
P2 N5 1.656285
P2 O4 1.475046
P2 O3 1.612008
O3 C7 1.423475
N5 H8 1.008178
N5 H9 1.006804
C6 H10 1.087510
C6 H11 1.086275
C6 H12 1.087173
C7 H15 1.090424
C7 H14 1.087473
C7 H13 1.092265

Total SCF energy

Value Units
Total Energy -1025.93411833 Eh
Nuclear Repulsion 518.40945294 Eh
Electronic Energy -1544.34357127 Eh
One Electron Energy -2444.28845920 Eh
Two Electron Energy 899.94488793 Eh
Potential Energy -2049.19620528 Eh
Kinetic Energy 1023.26208695 Eh
Virial Ratio 2.00261129
Dispersion correction -0.004208493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.33052 1.39237 0.06186
y -0.62153 0.36498 -0.25655
z -0.52015 1.37817 0.85802
μ [Debye] 2.28173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.93411833 Eh
Final Single Point Energy -1025.93832682
Nuclear Repulsion 518.40945294 Eh
Dispersion correction -0.004208493 Eh

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