GENERAL INFO

Title: CHLORMEZANONE_S_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285690
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H13ClNO3S
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
Cl1 C17 1.717315
S2 C7 1.823623
S2 C8 1.765609
S2 O3 1.430746
S2 O4 1.420614
O5 C11 1.302753
O5 H30 0.963821
N6 C7 1.473676
N6 C12 1.469677
N6 C11 1.300449
C7 C10 1.504846
C7 H18 1.092409
C8 C9 1.521766
C8 H20 1.089331
C8 H19 1.089170
C9 C11 1.495658
C9 H21 1.092977
C9 H22 1.091303
C10 C13 1.391710
C10 C14 1.390468
C12 H25 1.090720
C12 H23 1.090645
C12 H24 1.085310
C13 C15 1.381582
C13 H26 1.082825
C14 C16 1.384030
C14 H27 1.084128
C15 C17 1.388467
C15 H28 1.081028
C16 C17 1.386751
C16 H29 1.081066

Total SCF energy

Value Units
Total Energy -1565.64689892 Eh
Nuclear Repulsion 1558.10893952 Eh
Electronic Energy -3123.75583844 Eh
One Electron Energy -5224.04727869 Eh
Two Electron Energy 2100.29144025 Eh
Potential Energy -3126.93484269 Eh
Kinetic Energy 1561.28794377 Eh
Virial Ratio 2.00279190
Dispersion correction -0.017011912 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.05581 13.66308 -2.39273
y 8.09859 -5.02734 3.07126
z 1.60548 -1.49854 0.10694
μ [Debye] 9.89971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1565.64689892 Eh
Final Single Point Energy -1565.66395313
Nuclear Repulsion 1558.10893952 Eh
Zero point vibrational energy 0.23675579 Eh
Dispersion correction -0.017011912 Eh
Total enthalpy -1565.41076858 Eh
Final Gibbs free energy -1565.46876043 Eh

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