GENERAL INFO

Title: Carboxin_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285414
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H14NO2S
Calculation type: Geometry optimization Minimum
Method: ( 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 C2 1.495847
C1 H18 1.089105
C1 H17 1.087045
C1 H19 1.085919
C2 C3 1.375899
C2 O7 1.313997
C3 S4 1.771558
C3 C8 1.426452
S4 C5 1.793862
C5 C6 1.508973
C5 H21 1.089223
C5 H20 1.088480
C6 O7 1.437998
C6 H22 1.089098
C6 H23 1.088213
C8 N10 1.321215
C8 O9 1.308328
O9 H30 0.969288
N10 C11 1.436514
N10 H24 1.012165
C11 C12 1.389085
C11 C16 1.388341
C12 C13 1.386471
C12 H25 1.083036
C13 C14 1.386902
C13 H26 1.081609
C14 C15 1.387897
C14 H27 1.081863
C15 C16 1.385308
C15 H28 1.081631
C16 H29 1.082585

Total SCF energy

Value Units
Total Energy -1068.93811124 Eh
Nuclear Repulsion 1187.74232796 Eh
Electronic Energy -2256.68043920 Eh
One Electron Energy -3801.76485407 Eh
Two Electron Energy 1545.08441487 Eh
Potential Energy -2133.72015237 Eh
Kinetic Energy 1064.78204113 Eh
Virial Ratio 2.00390321
Dispersion correction -0.012004803 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.41316 -0.22725 0.18592
y 3.15526 -3.09854 0.05672
z 2.76831 -2.34588 0.42243
μ [Debye] 1.18196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.93811124 Eh
Nuclear Repulsion 1187.74232796 Eh
Zero point vibrational energy 0.24691988 Eh
Dispersion correction -0.012004803 Eh

Report data Creative Commons License
This HTML file Creative Commons License