GENERAL INFO

Title: Ethiofencarb_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384276
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 C6 1.821139
S1 C11 1.813753
O2 C14 1.363437
O2 C7 1.373320
O3 C14 1.200893
N4 C15 1.441591
N4 C14 1.348235
N4 H27 1.005249
C5 C6 1.499100
C5 C8 1.391413
C5 C7 1.392172
C6 H16 1.091805
C6 H17 1.091229
C7 C9 1.382920
C8 C10 1.386026
C8 H18 1.083396
C9 H19 1.081679
C9 C12 1.385845
C10 H22 1.081688
C10 C12 1.385636
C11 H21 1.089906
C11 H20 1.091819
C11 C13 1.518261
C12 H23 1.081665
C13 H26 1.089369
C13 H25 1.089908
C13 H24 1.090241
C15 H29 1.093270
C15 H28 1.087207
C15 H30 1.087982

Total SCF energy

Value Units
Total Energy -1031.69380199 Eh
Nuclear Repulsion 1163.20867829 Eh
Electronic Energy -2194.90248028 Eh
One Electron Energy -3722.19634049 Eh
Two Electron Energy 1527.29386021 Eh
Potential Energy -2059.96962656 Eh
Kinetic Energy 1028.27582457 Eh
Virial Ratio 2.00332399
Dispersion correction -0.014324694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.31566 -2.39845 -0.08279
y 7.63216 -7.55557 0.07659
z 5.28475 -5.76529 -0.48054
μ [Debye] 1.25464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69380199 Eh
Final Single Point Energy -1031.70812668
Nuclear Repulsion 1163.20867829 Eh
Dispersion correction -0.014324694 Eh

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