GENERAL INFO

Title: CHLORMEZANONE_S_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285693
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 1.713441
S2 C7 1.851393
S2 C8 1.756865
S2 O4 1.550608
S2 O3 1.416516
O4 H30 0.977800
O5 C11 1.200965
N6 C12 1.463611
N6 C7 1.433699
N6 C11 1.387969
C7 C10 1.509297
C7 H18 1.093376
C8 C9 1.524267
C8 H20 1.090974
C8 H19 1.090583
C9 C11 1.521582
C9 H22 1.092269
C9 H21 1.087463
C10 C13 1.396462
C10 C14 1.390138
C12 H23 1.091257
C12 H24 1.088906
C12 H25 1.084804
C13 C15 1.384995
C13 H26 1.086138
C14 C16 1.383398
C14 H27 1.082845
C15 C17 1.389033
C15 H28 1.081218
C16 C17 1.389465
C16 H29 1.081253

Total SCF energy

Value Units
Total Energy -1565.62211057 Eh
Nuclear Repulsion 1559.47551395 Eh
Electronic Energy -3125.09762452 Eh
One Electron Energy -5225.53587946 Eh
Two Electron Energy 2100.43825494 Eh
Potential Energy -3126.89259165 Eh
Kinetic Energy 1561.27048108 Eh
Virial Ratio 2.00278724
Dispersion correction -0.017384337 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.09218 14.92714 -1.16504
y 3.64554 -4.62540 -0.97987
z 2.44889 -2.54566 -0.09676
μ [Debye] 3.87724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1565.62211057 Eh
Final Single Point Energy -1565.63955802
Nuclear Repulsion 1559.47551395 Eh
Zero point vibrational energy 0.23427377 Eh
Dispersion correction -0.017384337 Eh
Total enthalpy -1565.38841146 Eh
Final Gibbs free energy -1565.4472868 Eh

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