GENERAL INFO

Title: Acephate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387661
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 2.089899
S1 C9 1.821380
P2 N6 1.706881
P2 O4 1.473085
P2 O3 1.589245
O3 C10 1.420346
O5 C7 1.210828
N6 H11 1.008705
N6 C7 1.364786
C7 C8 1.507337
C8 H14 1.088309
C8 H12 1.089229
C8 H13 1.089275
C9 H15 1.084767
C9 H17 1.085925
C9 H16 1.087337
C10 H18 1.087953
C10 H19 1.088220
C10 H20 1.089686

Total SCF energy

Value Units
Total Energy -1178.60150318 Eh
Nuclear Repulsion 815.91465013 Eh
Electronic Energy -1994.51615331 Eh
One Electron Energy -3244.33153438 Eh
Two Electron Energy 1249.81538108 Eh
Potential Energy -2353.93005467 Eh
Kinetic Energy 1175.32855149 Eh
Virial Ratio 2.00278471
Dispersion correction -0.007135504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.28262 1.58191 -0.70071
y -0.40487 0.32118 -0.08370
z -3.07698 2.77220 -0.30478
μ [Debye] 1.95387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.60150318 Eh
Final Single Point Energy -1178.60863868
Nuclear Repulsion 815.91465013 Eh
Dispersion correction -0.007135504 Eh

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