GENERAL INFO

Title: Thiobencarb_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285154
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 1.518616
C1 H19 1.090104
C1 H18 1.089095
C1 H17 1.088949
C2 N3 1.477674
C2 H21 1.088883
C2 H20 1.086841
N3 C4 1.471370
N3 C6 1.301895
C4 C5 1.519355
C4 H22 1.089389
C4 H23 1.089303
C5 H26 1.089914
C5 H24 1.089771
C5 H25 1.088885
C6 S8 1.738802
C6 O7 1.305839
O7 H33 0.975700
S8 C9 1.822227
C9 C10 1.507329
C9 H27 1.091571
C9 H28 1.088544
C10 C16 1.395401
C10 C11 1.393011
C11 C12 1.388038
C11 H29 1.084338
C12 C13 1.384241
C12 H30 1.081078
C13 Cl14 1.718295
C13 C15 1.391541
C15 C16 1.380132
C15 H31 1.081239
C16 H32 1.083513

Total SCF energy

Value Units
Total Energy -1455.74289393 Eh
Nuclear Repulsion 1324.07171579 Eh
Electronic Energy -2779.81460972 Eh
One Electron Energy -4606.94462641 Eh
Two Electron Energy 1827.13001668 Eh
Potential Energy -2906.86137291 Eh
Kinetic Energy 1451.11847898 Eh
Virial Ratio 2.00318679
Dispersion correction -0.014830137 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -34.70179 31.78247 -2.91932
y 2.20465 -2.44632 -0.24167
z 1.53439 -1.10735 0.42703
μ [Debye] 7.52439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.74289393 Eh
Nuclear Repulsion 1324.07171579 Eh
Zero point vibrational energy 0.2764844 Eh
Dispersion correction -0.014830137 Eh

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