GENERAL INFO

Title: 33_FREQ_B97-D4_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486337
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O2S2
Calculation type: Single point Minimum
Method: DFT ( B97-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 O5 1.459141
S1 C21 1.760624
S1 N4 1.575499
S1 N9 1.631335
S2 N4 1.695532
S2 C3 1.766480
C3 N13 1.335257
C3 N9 1.323304
C6 H8 1.098578
C6 C10 1.524753
C6 N13 1.461124
C6 H7 1.094979
C10 O14 1.428549
C10 H11 1.093563
C10 H12 1.101747
N13 C18 1.466543
O14 C15 1.431419
C15 H17 1.093684
C15 H16 1.101725
C15 C18 1.521745
C18 H19 1.099293
C18 H20 1.090467
C21 C22 1.391134
C21 C29 1.396055
C22 C24 1.393504
C22 H23 1.084329
C24 H25 1.087235
C24 C26 1.398738
C26 C27 1.404410
C26 C31 1.502942
C27 C29 1.387378
C27 H28 1.087534
C29 H30 1.085566
C31 H33 1.096009
C31 H32 1.097673
C31 H34 1.093484

Solvation input

CPCM Dielectric -0.02797117962503Eh

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 -1577.09104504718039 Eh
Nuclear Repulsion 1754.71191960996498 Eh
Electronic Energy -3331.77499347752018 Eh
One Electron Energy -5651.72565117946124 Eh
Two Electron Energy 2319.95065770194105 Eh
Potential Energy -3150.39963610139012 Eh
Kinetic Energy 1573.30859105420973 Eh
Virial Ratio 2.00240413992174

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.277529839 -7.226534437 1.050995402
y -12.004887916 9.425176803 -2.579711113
z -8.633976786 7.925390729 -0.708586057
μ [Debye] 7.305887546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1577.09104505 Eh
Dispersion correction -0.18092023 Eh
Final Single Point Energy -1577.27196528 Eh
CPCM Dielectric -0.02797118 Eh
Nuclear Repulsion 1754.71191961 Eh
Zero point vibrational energy 0.26054937 Eh
Total enthalpy -1576.99241688 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02712995 Eh
Rotational entropy 0.01630493 Eh
Translational entropy 0.0204148 Eh
Final entropy 0.06384969 Eh
Final Gibbs free energy -1577.05626657 Eh

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