GENERAL INFO

Title: Methiocarb_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285253
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H16NO2S
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.462407
C1 H17 1.087771
C1 H18 1.087507
C1 H16 1.085039
N2 C3 1.301893
N2 H19 1.007612
C3 O4 1.296501
C3 O5 1.294324
O4 H31 0.971112
O5 C6 1.427995
C6 C7 1.375920
C6 C15 1.375768
C7 C8 1.393332
C7 H20 1.082537
C8 C9 1.501169
C8 C10 1.404346
C9 H23 1.089751
C9 H22 1.089141
C9 H21 1.088290
C10 S11 1.778881
C10 C13 1.404616
S11 C12 1.806397
C12 H24 1.088184
C12 H25 1.087914
C12 H26 1.087883
C13 C14 1.501087
C13 C15 1.393107
C14 H29 1.089748
C14 H27 1.089173
C14 H28 1.088254
C15 H30 1.082439

Total SCF energy

Value Units
Total Energy -1032.04981717 Eh
Nuclear Repulsion 1111.72682271 Eh
Electronic Energy -2143.77663987 Eh
One Electron Energy -3601.38821735 Eh
Two Electron Energy 1457.61157747 Eh
Potential Energy -2060.09656062 Eh
Kinetic Energy 1028.04674345 Eh
Virial Ratio 2.00389386
Dispersion correction -0.012761271 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.02196 -4.89612 -3.87416
y 0.30668 -0.26980 0.03689
z 5.71852 -5.45489 0.26363
μ [Debye] 9.87054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1032.04981717 Eh
Final Single Point Energy -1032.06481047
Nuclear Repulsion 1111.72682271 Eh
Zero point vibrational energy 0.25854198 Eh
Dispersion correction -0.012761271 Eh
Total enthalpy -1031.78897779 Eh
Final Gibbs free energy -1031.84941922 Eh

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