GENERAL INFO

Title: CARBOXIN_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285706
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H14NO2S
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
S1 C5 1.794023
S1 C7 1.771527
O2 C6 1.437969
O2 C8 1.313949
O3 C9 1.308312
O3 H30 0.969287
N4 C11 1.436316
N4 C9 1.321289
N4 H24 1.012156
C5 C6 1.508955
C5 H18 1.089239
C5 H17 1.088465
C6 H20 1.089106
C6 H19 1.088214
C7 C9 1.426411
C7 C8 1.375974
C8 C10 1.495828
C10 H23 1.089080
C10 H22 1.087062
C10 H21 1.085918
C11 C13 1.389117
C11 C12 1.388303
C12 C14 1.385259
C12 H25 1.082578
C13 C15 1.386550
C13 H26 1.083078
C14 C16 1.387952
C14 H27 1.081635
C15 C16 1.386868
C15 H28 1.081613
C16 H29 1.081858

Total SCF energy

Value Units
Total Energy -1068.94079770 Eh
Nuclear Repulsion 1197.99743201 Eh
Electronic Energy -2266.93822970 Eh
One Electron Energy -3822.03702928 Eh
Two Electron Energy 1555.09879957 Eh
Potential Energy -2134.31107902 Eh
Kinetic Energy 1065.37028132 Eh
Virial Ratio 2.00335143
Dispersion correction -0.012000695 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.41661 -0.22742 0.18920
y 3.31694 -3.23398 0.08296
z 2.56773 -2.14834 0.41939
μ [Debye] 1.18831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.9407977 Eh
Final Single Point Energy -1068.95280912
Nuclear Repulsion 1197.99743201 Eh
Zero point vibrational energy 0.24686873 Eh
Dispersion correction -0.012000695 Eh
Total enthalpy -1068.69039045 Eh
Final Gibbs free energy -1068.74690166 Eh

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