GENERAL INFO

Title: Carboxin_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285413
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 1.495846
C1 H17 1.089103
C1 H19 1.087045
C1 H18 1.085919
C2 C3 1.375899
C2 O7 1.313997
C3 S4 1.771558
C3 C8 1.426453
S4 C5 1.793861
C5 C6 1.508974
C5 H21 1.089223
C5 H20 1.088480
C6 O7 1.437997
C6 H22 1.089098
C6 H23 1.088214
C8 N10 1.321215
C8 O9 1.308327
O9 H30 0.969288
N10 C11 1.436514
N10 H24 1.012164
C11 C12 1.389085
C11 C16 1.388341
C12 C13 1.386471
C12 H25 1.083036
C13 C14 1.386902
C13 H26 1.081608
C14 C15 1.387897
C14 H27 1.081862
C15 C16 1.385309
C15 H28 1.081631
C16 H29 1.082585

Total SCF energy

Value Units
Total Energy -1068.93811128 Eh
Nuclear Repulsion 1187.74235143 Eh
Electronic Energy -2256.68046271 Eh
One Electron Energy -3801.76490017 Eh
Two Electron Energy 1545.08443746 Eh
Potential Energy -2133.72015641 Eh
Kinetic Energy 1064.78204514 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 -0.22724 0.18592
y 3.15526 -3.09855 0.05672
z 2.76831 -2.34587 0.42243
μ [Debye] 1.18196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.93811128 Eh
Nuclear Repulsion 1187.74235143 Eh
Zero point vibrational energy 0.24691988 Eh
Dispersion correction -0.012004803 Eh

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