GENERAL INFO

Title: 43_FREQ_OPBE_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486279
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( OPBE )

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 C22 1.771424
S1 N4 1.578636
S1 O5 1.447897
S1 N9 1.626356
S2 O10 1.489679
S2 C3 1.903346
S2 N4 1.637039
C3 N14 1.320299
C3 N9 1.311059
C6 N14 1.458269
C6 C11 1.523399
C6 H7 1.098838
C6 H8 1.092779
C11 H13 1.096527
C11 H12 1.104033
C11 O15 1.414651
N14 C19 1.462662
O15 C16 1.415588
C16 C19 1.521826
C16 H17 1.096592
C16 H18 1.103856
C19 H20 1.091905
C19 H21 1.099285
C22 C30 1.395692
C22 C23 1.396753
C23 C25 1.390782
C23 H24 1.087355
C25 C27 1.401604
C25 H26 1.090096
C27 C32 1.499045
C27 C28 1.402446
C28 H29 1.090084
C28 C30 1.389955
C30 H31 1.087708
C32 H34 1.095281
C32 H35 1.099762
C32 H33 1.095418

Solvation input

CPCM Dielectric -0.02959662700496Eh

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 -1652.47925155253597 Eh
Nuclear Repulsion 1938.85725934079346 Eh
Electronic Energy -3591.30691426632438 Eh
One Electron Energy -6122.32948547591786 Eh
Two Electron Energy 2531.02257120959348 Eh
Potential Energy -3300.46675484734897 Eh
Kinetic Energy 1647.98750329481277 Eh
Virial Ratio 2.00272559606717

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.352158521 -9.008783567 2.343374954
y 6.841110755 -5.862741673 0.978369081
z -6.925145160 6.576871329 -0.348273832
μ [Debye] 6.515093327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.47925155 Eh
Final Single Point Energy -1652.47925155 Eh
CPCM Dielectric -0.02959663 Eh
Nuclear Repulsion 1938.85725934 Eh
Zero point vibrational energy 0.2654059 Eh
Total enthalpy -1652.19385212 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02896006 Eh
Rotational entropy 0.01636049 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06580957 Eh
Final Gibbs free energy -1652.25966169 Eh

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