GENERAL INFO

Title: 31_FREQ_TPSSH-D4_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486304
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H17N3OS2
Calculation type: Single point Minimum
Method: DFT ( TPSSh )

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 O3 1.455739
S1 C6 1.759385
S1 N4 1.569801
S1 N7 1.628540
S2 C5 1.769627
S2 N4 1.695052
C5 N10 1.329199
C5 N7 1.319330
C6 C17 1.394503
C6 C8 1.389810
C8 C12 1.390573
C8 H9 1.081899
N10 H11 1.010549
N10 C23 1.488545
C12 H13 1.084356
C12 C14 1.396377
C14 C15 1.401810
C14 C19 1.502874
C15 C17 1.385009
C15 H16 1.084524
C17 H18 1.082941
C19 H22 1.094407
C19 H21 1.092806
C19 H20 1.090562
C23 C24 1.531708
C23 C32 1.528790
C23 C28 1.531989
C24 H26 1.092246
C24 H27 1.090070
C24 H25 1.092380
C28 H31 1.092390
C28 H30 1.092355
C28 H29 1.089994
C32 H34 1.090776
C32 H33 1.093232
C32 H35 1.093200

Solvation input

CPCM Dielectric -0.02763988905637Eh

Parameters:
Epsilon 47.3810
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1503.71366234561378 Eh
Nuclear Repulsion 1650.72610605370278 Eh
Electronic Energy -3154.41213081659953 Eh
One Electron Energy -5341.47576421228041 Eh
Two Electron Energy 2187.06363339568088 Eh
Potential Energy -3002.64727538586340 Eh
Kinetic Energy 1498.93361304024961 Eh
Virial Ratio 2.00318896665188

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.460413431 -15.464768613 1.995644817
y 9.904283948 -7.558144026 2.346139922
z 13.559683746 -12.777124347 0.782559399
μ [Debye] 8.077708466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1503.71366235 Eh
Dispersion correction -0.06090083 Eh
Final Single Point Energy -1503.77456318 Eh
CPCM Dielectric -0.02763989 Eh
Nuclear Repulsion 1650.72610605 Eh
Zero point vibrational energy 0.27838393 Eh
Total enthalpy -1503.47600369 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02908884 Eh
Rotational entropy 0.01613343 Eh
Translational entropy 0.0203466 Eh
Final entropy 0.06556887 Eh
Final Gibbs free energy -1503.54157255 Eh

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