GENERAL INFO

Title: CLOTHIANDIN_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285661
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 1.694282
S2 C14 1.726651
S2 C11 1.721938
O3 N9 1.189595
O4 N9 1.203773
N5 C10 1.467161
N5 C12 1.317332
N5 H18 1.010394
N6 N9 1.409242
N6 C12 1.368834
N6 H20 1.008014
N7 C13 1.365231
N7 C14 1.286249
N8 C15 1.458144
N8 C12 1.321724
N8 H24 1.011046
C10 C11 1.496043
C10 H17 1.092795
C10 H16 1.088698
C11 C13 1.360841
C13 H19 1.083042
C15 H21 1.091315
C15 H23 1.090114
C15 H22 1.085364

Total SCF energy

Value Units
Total Energy -1516.39082429 Eh
Nuclear Repulsion 1237.65424906 Eh
Electronic Energy -2754.04507335 Eh
One Electron Energy -4520.72526442 Eh
Two Electron Energy 1766.68019107 Eh
Potential Energy -3028.84484257 Eh
Kinetic Energy 1512.45401828 Eh
Virial Ratio 2.00260293
Dispersion correction -0.009985265 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.56637 12.35502 -2.21135
y 9.87692 -8.42145 1.45547
z 7.85349 -7.08140 0.77210
μ [Debye] 7.00937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1516.39082429 Eh
Final Single Point Energy -1516.40083476
Nuclear Repulsion 1237.65424906 Eh
Zero point vibrational energy 0.17724335 Eh
Dispersion correction -0.009985265 Eh
Total enthalpy -1516.20776626 Eh
Final Gibbs free energy -1516.26546323 Eh

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