GENERAL INFO

Title: 33_FREQ_wB97X-D4_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486255
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O2S2
Calculation type: Single point Minimum
Method: DFT ( wB97X-D4 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C21 1.755268
S1 O5 1.445270
S1 N4 1.554045
S1 N9 1.616556
S2 N4 1.680511
S2 C3 1.753665
C3 N13 1.327264
C3 N9 1.316761
C6 H8 1.095208
C6 C10 1.521299
C6 N13 1.460187
C6 H7 1.091587
C10 O14 1.419438
C10 H11 1.090617
C10 H12 1.098286
N13 C18 1.463822
O14 C15 1.421584
C15 H17 1.090695
C15 H16 1.098262
C15 C18 1.519137
C18 H19 1.095754
C18 H20 1.087790
C21 C22 1.385094
C21 C29 1.391941
C22 C24 1.390135
C22 H23 1.082557
C24 H25 1.084974
C24 C26 1.392076
C26 C27 1.399613
C26 C31 1.505002
C27 C29 1.382164
C27 H28 1.085357
C29 H30 1.084268
C31 H33 1.092864
C31 H32 1.093767
C31 H34 1.090910

Solvation input

CPCM Dielectric -0.02988163308031Eh

Parameters:
Epsilon 47.3810
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.1600
C 2.0400
N 1.8600
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -1577.91641519251266 Eh
Nuclear Repulsion 1763.61918031349069 Eh
Electronic Energy -3341.50571294083466 Eh
One Electron Energy -5667.40787461066247 Eh
Two Electron Energy 2325.90216166982782 Eh
Potential Energy -3150.96741680527430 Eh
Kinetic Energy 1573.05100161276187 Eh
Virial Ratio 2.00309297891471

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.458824154 -7.399616631 1.059207523
y -11.967737471 9.304153140 -2.663584331
z -8.702640463 8.056593587 -0.646046876
μ [Debye] 7.468725851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1577.91641519 Eh
Dispersion correction -0.09478246 Eh
Final Single Point Energy -1578.01119765 Eh
CPCM Dielectric -0.02988163 Eh
Nuclear Repulsion 1763.61918031 Eh
Zero point vibrational energy 0.27005334 Eh
Total enthalpy -1577.72277928 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02605824 Eh
Rotational entropy 0.01629304 Eh
Translational entropy 0.0204148 Eh
Final entropy 0.06276609 Eh
Final Gibbs free energy -1577.78554537 Eh

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