GENERAL INFO

Title: CLOTHIANDIN_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285663
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H9ClN5O2S
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 C14 1.673149
S2 C11 1.724174
S2 C14 1.681593
O3 N9 1.198953
O4 N9 1.211669
N5 C10 1.435994
N5 C12 1.367119
N5 H18 1.007176
N6 C12 1.405505
N6 N9 1.381373
N6 H20 1.006680
N7 C13 1.375177
N7 C14 1.323708
N7 H24 1.011377
N8 C15 1.449297
N8 C12 1.268975
C10 C11 1.508723
C10 H17 1.091838
C10 H16 1.089102
C11 C13 1.348782
C13 H19 1.077962
C15 H21 1.095818
C15 H23 1.095603
C15 H22 1.087235

Total SCF energy

Value Units
Total Energy -1516.37355977 Eh
Nuclear Repulsion 1224.54497318 Eh
Electronic Energy -2740.91853295 Eh
One Electron Energy -4495.35683358 Eh
Two Electron Energy 1754.43830064 Eh
Potential Energy -3028.81405855 Eh
Kinetic Energy 1512.44049879 Eh
Virial Ratio 2.00260047
Dispersion correction -0.009491807 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.07389 18.54048 3.46658
y 12.53407 -10.95778 1.57629
z 4.67131 -4.33125 0.34006
μ [Debye] 9.71803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1516.37355977 Eh
Final Single Point Energy -1516.38309023
Nuclear Repulsion 1224.54497318 Eh
Zero point vibrational energy 0.17698923 Eh
Dispersion correction -0.009491807 Eh
Total enthalpy -1516.19029147 Eh
Final Gibbs free energy -1516.248316 Eh

Report data Creative Commons License
This HTML file Creative Commons License