GENERAL INFO

Title: Thiobencarb_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285153
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H17ClNOS
Calculation type: Geometry optimization Minimum
Method: ( 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 1.518573
C1 H19 1.090075
C1 H18 1.089340
C1 H17 1.088942
C2 N3 1.477825
C2 H21 1.088854
C2 H20 1.086510
N3 C4 1.471797
N3 C6 1.301381
C4 C5 1.518552
C4 H22 1.089387
C4 H23 1.089180
C5 H24 1.089773
C5 H26 1.089641
C5 H25 1.088873
C6 S8 1.740203
C6 O7 1.305217
O7 H33 0.975619
S8 C9 1.821826
C9 C10 1.507165
C9 H28 1.091628
C9 H27 1.088629
C10 C11 1.395359
C10 C16 1.393018
C11 C12 1.380118
C11 H29 1.083489
C12 C13 1.391640
C12 H30 1.081245
C13 Cl14 1.718243
C13 C15 1.384136
C15 C16 1.388112
C15 H31 1.081075
C16 H32 1.084357

Total SCF energy

Value Units
Total Energy -1455.74238968 Eh
Nuclear Repulsion 1326.86122902 Eh
Electronic Energy -2782.60361870 Eh
One Electron Energy -4612.50279576 Eh
Two Electron Energy 1829.89917706 Eh
Potential Energy -2906.86147514 Eh
Kinetic Energy 1451.11908546 Eh
Virial Ratio 2.00318603
Dispersion correction -0.014919643 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 34.14434 -31.24049 2.90386
y 2.44626 -2.77532 -0.32906
z 1.50657 -1.30602 0.20055
μ [Debye] 7.44572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.74238968 Eh
Nuclear Repulsion 1326.86122902 Eh
Zero point vibrational energy 0.27649922 Eh
Dispersion correction -0.014919643 Eh

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