GENERAL INFO

Title: Carboxin_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285412
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 1.500337
C1 H17 1.093329
C1 H18 1.087803
C1 H19 1.086584
C2 C3 1.366339
C2 O7 1.319920
C3 S4 1.771124
C3 C8 1.444218
S4 C5 1.793965
C5 C6 1.511449
C5 H21 1.089222
C5 H20 1.088503
C6 O7 1.434067
C6 H22 1.089746
C6 H23 1.087713
C8 O9 1.308406
C8 N10 1.307963
O9 H30 0.961150
N10 C11 1.439912
N10 H24 1.012435
C11 C12 1.384887
C11 C16 1.384372
C12 C13 1.384784
C12 H25 1.082295
C13 C14 1.387410
C13 H26 1.081647
C14 C15 1.386581
C14 H27 1.081818
C15 C16 1.385856
C15 H28 1.081607
C16 H29 1.082590

Total SCF energy

Value Units
Total Energy -1068.92671158 Eh
Nuclear Repulsion 1182.89226270 Eh
Electronic Energy -2251.81897427 Eh
One Electron Energy -3791.97871814 Eh
Two Electron Energy 1540.15974386 Eh
Potential Energy -2133.69376729 Eh
Kinetic Energy 1064.76705571 Eh
Virial Ratio 2.00390663
Dispersion correction -0.011793174 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.18964 -0.85268 1.33697
y 2.61466 -2.26922 0.34544
z 3.33915 -3.04590 0.29324
μ [Debye] 3.58817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.92671158 Eh
Nuclear Repulsion 1182.8922627 Eh
Zero point vibrational energy 0.24700714 Eh
Dispersion correction -0.011793174 Eh

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