GENERAL INFO

Title: Acephate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387662
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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 2.090044
S1 C9 1.821908
P2 O4 1.472725
P2 N6 1.704797
P2 O3 1.589345
O3 C10 1.420625
O5 C7 1.209494
N6 H11 1.009347
N6 C7 1.368635
C7 C8 1.506507
C8 H13 1.090489
C8 H14 1.085959
C8 H12 1.091303
C9 H15 1.084972
C9 H17 1.086170
C9 H16 1.087251
C10 H20 1.089713
C10 H19 1.088167
C10 H18 1.088032

Total SCF energy

Value Units
Total Energy -1178.60190234 Eh
Nuclear Repulsion 815.86631932 Eh
Electronic Energy -1994.46822165 Eh
One Electron Energy -3244.23254119 Eh
Two Electron Energy 1249.76431954 Eh
Potential Energy -2353.93100962 Eh
Kinetic Energy 1175.32910728 Eh
Virial Ratio 2.00278458
Dispersion correction -0.007164933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.16559 1.46537 -0.70023
y -0.38798 0.29776 -0.09022
z -3.00243 2.70004 -0.30239
μ [Debye] 1.95222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.60190234 Eh
Final Single Point Energy -1178.60906727
Nuclear Repulsion 815.86631932 Eh
Dispersion correction -0.007164933 Eh

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