GENERAL INFO

Title: Ethiofencarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384289
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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 C11 1.813952
S1 C6 1.818356
O2 C14 1.359463
O2 C7 1.379002
O3 C14 1.201311
N4 H27 1.004907
N4 C14 1.348089
N4 C15 1.439449
C5 C6 1.502055
C5 C8 1.394568
C5 C7 1.389095
C6 H16 1.088483
C6 H17 1.092137
C7 C9 1.387508
C8 C10 1.381292
C8 H18 1.083107
C9 C12 1.381503
C9 H19 1.081867
C10 H22 1.081743
C10 C12 1.389148
C11 H21 1.090876
C11 H20 1.090552
C11 C13 1.517288
C12 H23 1.081449
C13 H26 1.089111
C13 H24 1.090828
C13 H25 1.090442
C15 H30 1.085716
C15 H28 1.091449
C15 H29 1.089886

Total SCF energy

Value Units
Total Energy -1031.69369750 Eh
Nuclear Repulsion 1142.49350609 Eh
Electronic Energy -2174.18720358 Eh
One Electron Energy -3680.52217001 Eh
Two Electron Energy 1506.33496642 Eh
Potential Energy -2059.95871716 Eh
Kinetic Energy 1028.26501967 Eh
Virial Ratio 2.00333443
Dispersion correction -0.014529119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.05584 -8.11219 0.94366
y 4.51645 -4.84188 -0.32543
z 1.90253 -2.62147 -0.71894
μ [Debye] 3.12680

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.6936975 Eh
Final Single Point Energy -1031.70822662
Nuclear Repulsion 1142.49350609 Eh
Dispersion correction -0.014529119 Eh

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