GENERAL INFO

Title: Thiobencarb_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285155
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H17ClNOS
Calculation type: Geometry optimization Minimum
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 C2 1.519193
C1 H19 1.089894
C1 H17 1.088928
C1 H18 1.088532
C2 N3 1.482022
C2 H21 1.087862
C2 H20 1.086938
N3 C4 1.471451
N3 C6 1.298267
C4 C5 1.518754
C4 H22 1.090683
C4 H23 1.087218
C5 H25 1.089176
C5 H24 1.088991
C5 H26 1.088715
C6 S8 1.745720
C6 O7 1.315793
O7 H33 0.964187
S8 C9 1.840830
C9 C10 1.500999
C9 H27 1.087562
C9 H28 1.085856
C10 C16 1.390986
C10 C11 1.390513
C11 C12 1.383523
C11 H29 1.083878
C12 C13 1.386981
C12 H30 1.081009
C13 Cl14 1.720826
C13 C15 1.387915
C15 C16 1.382604
C15 H31 1.081038
C16 H32 1.083810

Total SCF energy

Value Units
Total Energy -1455.72955009 Eh
Nuclear Repulsion 1283.57758268 Eh
Electronic Energy -2739.30713277 Eh
One Electron Energy -4526.48609360 Eh
Two Electron Energy 1787.17896083 Eh
Potential Energy -2906.84418838 Eh
Kinetic Energy 1451.11463829 Eh
Virial Ratio 2.00318025
Dispersion correction -0.014368913 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -41.43111 36.97285 -4.45825
y 9.24583 -9.06441 0.18142
z 3.13834 -2.76587 0.37247
μ [Debye] 11.38081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.72955009 Eh
Final Single Point Energy -1455.74690033
Nuclear Repulsion 1283.57758268 Eh
Zero point vibrational energy 0.27663914 Eh
Dispersion correction -0.014368913 Eh
Total enthalpy -1455.45217514 Eh
Final Gibbs free energy -1455.51424856 Eh

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