GENERAL INFO

Title: CHLORMEZANONE_S_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285692
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 1.709061
S2 C8 1.801175
S2 O3 1.629480
S2 O4 1.466990
O3 H30 0.962219
O5 C11 1.185324
N6 C11 1.490462
N6 C12 1.472573
N6 C7 1.289520
C7 C10 1.440071
C7 H18 1.086610
C8 C9 1.528070
C8 H19 1.090214
C8 H20 1.087921
C9 C11 1.511251
C9 H21 1.090311
C9 H22 1.087184
C10 C14 1.400784
C10 C13 1.400169
C12 H25 1.087392
C12 H23 1.085886
C12 H24 1.085318
C13 C15 1.377677
C13 H26 1.083167
C14 C16 1.376695
C14 H27 1.083275
C15 C17 1.391638
C15 H28 1.080801
C16 C17 1.393227
C16 H29 1.080948

Total SCF energy

Value Units
Total Energy -1565.64111180 Eh
Nuclear Repulsion 1471.14669102 Eh
Electronic Energy -3036.78780282 Eh
One Electron Energy -5052.45056004 Eh
Two Electron Energy 2015.66275721 Eh
Potential Energy -3126.96508773 Eh
Kinetic Energy 1561.32397594 Eh
Virial Ratio 2.00276505
Dispersion correction -0.015496147 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.37897 -13.09362 0.28536
y 6.06969 -5.67129 0.39840
z -1.88457 0.95691 -0.92766
μ [Debye] 2.66672

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1565.6411118 Eh
Final Single Point Energy -1565.65662046
Nuclear Repulsion 1471.14669102 Eh
Zero point vibrational energy 0.23297801 Eh
Dispersion correction -0.015496147 Eh
Total enthalpy -1565.40575412 Eh
Final Gibbs free energy -1565.46716274 Eh

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