GENERAL INFO

Title: DAPSONE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286039
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H13N2O2S
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
C1 N21 1.484420
C1 C2 1.380559
C1 C6 1.380557
C2 C3 1.385019
C2 H7 1.083786
C3 C4 1.386503
C3 H8 1.081775
C4 S27 1.799732
C4 C5 1.386500
C5 C6 1.385023
C5 H9 1.081776
C6 H10 1.083786
C11 C12 1.404239
C11 C16 1.375157
C11 H17 1.082788
C12 C13 1.404237
C12 N24 1.362184
C13 C14 1.375157
C13 H18 1.082789
C14 C15 1.393108
C14 H19 1.082159
C15 S27 1.740087
C15 C16 1.393108
C16 H20 1.082159
N21 H22 1.021623
N21 H30 1.020009
N21 H23 1.020009
N24 H26 1.002651
N24 H25 1.002650
S27 O28 1.430995
S27 O29 1.430995

Total SCF energy

Value Units
Total Energy -1123.05482872 Eh
Nuclear Repulsion 1308.61320037 Eh
Electronic Energy -2431.66802910 Eh
One Electron Energy -4117.56563014 Eh
Two Electron Energy 1685.89760104 Eh
Potential Energy -2241.51772533 Eh
Kinetic Energy 1118.46289661 Eh
Virial Ratio 2.00410557
Dispersion correction -0.012995495 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.46188 1.18340 5.64528
y -12.75199 7.68489 -5.06710
z 0.00017 -0.00014 0.00003
μ [Debye] 19.28163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1123.05482872 Eh
Final Single Point Energy -1123.073904
Nuclear Repulsion 1308.61320037 Eh
Zero point vibrational energy 0.24221408 Eh
Dispersion correction -0.012995495 Eh
Total enthalpy -1122.81524634 Eh
Final Gibbs free energy -1122.873519 Eh

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