GENERAL INFO

Title: TETRAMISOLE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285771
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H11N2S
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
C1 S12 1.758658
C1 C2 1.347959
C1 H6 1.075368
C2 N10 1.356751
C2 H7 1.081393
C3 S12 1.802533
C3 N10 1.386212
C3 N11 1.242684
C4 C5 1.567289
C4 N10 1.470245
C4 H8 1.090238
C4 H9 1.086560
C5 C14 1.504060
C5 N11 1.496019
C5 H13 1.091137
S12 H25 1.355807
C14 C15 1.391390
C14 C16 1.387626
C15 C17 1.383717
C15 H18 1.084743
C16 C19 1.387317
C16 H20 1.083772
C17 C21 1.388495
C17 H22 1.082032
C19 C21 1.385004
C19 H23 1.081924
C21 H24 1.082013

Total SCF energy

Value Units
Total Energy -933.20923156 Eh
Nuclear Repulsion 927.50861585 Eh
Electronic Energy -1860.71784742 Eh
One Electron Energy -3097.70791966 Eh
Two Electron Energy 1236.99007225 Eh
Potential Energy -1862.85477569 Eh
Kinetic Energy 929.64554413 Eh
Virial Ratio 2.00383338
Dispersion correction -0.009519963 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.24938 9.82947 3.58009
y 3.87841 -3.27056 0.60785
z 3.23618 -2.84351 0.39267
μ [Debye] 9.28391

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.20923156 Eh
Final Single Point Energy -933.22126687
Nuclear Repulsion 927.50861585 Eh
Zero point vibrational energy 0.20027481 Eh
Dispersion correction -0.009519963 Eh
Total enthalpy -933.00876485 Eh
Final Gibbs free energy -933.05832084 Eh

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