GENERAL INFO

Title: Carboxin_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285411
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 1.497235
C1 H18 1.090977
C1 H19 1.089504
C1 H17 1.085730
C2 C3 1.364044
C2 O7 1.320463
C3 S4 1.766489
C3 C8 1.446828
S4 C5 1.794815
C5 C6 1.511106
C5 H21 1.089870
C5 H20 1.088560
C6 O7 1.435472
C6 H22 1.089593
C6 H23 1.088045
C8 O9 1.314959
C8 N10 1.307021
O9 H30 0.962925
N10 C11 1.435448
N10 H24 1.011998
C11 C12 1.384804
C11 C16 1.384228
C12 C13 1.385141
C12 H25 1.082493
C13 C14 1.387166
C13 H26 1.081819
C14 C15 1.387267
C14 H27 1.081801
C15 C16 1.384752
C15 H28 1.081559
C16 H29 1.082675

Total SCF energy

Value Units
Total Energy -1068.92689534 Eh
Nuclear Repulsion 1234.77262493 Eh
Electronic Energy -2303.69952027 Eh
One Electron Energy -3895.77431767 Eh
Two Electron Energy 1592.07479740 Eh
Potential Energy -2133.70986895 Eh
Kinetic Energy 1064.78297361 Eh
Virial Ratio 2.00389180
Dispersion correction -0.014230236 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.91929 -1.20815 0.71115
y -2.85659 3.42394 0.56735
z 5.59442 -5.51581 0.07861
μ [Debye] 2.32098

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.92689534 Eh
Nuclear Repulsion 1234.77262493 Eh
Zero point vibrational energy 0.24697222 Eh
Dispersion correction -0.014230236 Eh

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