GENERAL INFO

Title: 43_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486319
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( CAM-B3LYP )

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 1.759058
S1 N4 1.565622
S1 O5 1.435054
S1 N9 1.617246
S2 O10 1.480642
S2 C3 1.893800
S2 N4 1.624565
C3 N14 1.306752
C3 N9 1.300865
C6 N14 1.464229
C6 C11 1.517007
C6 H7 1.091412
C6 H8 1.085925
C11 H13 1.088083
C11 H12 1.095923
C11 O15 1.414857
N14 C19 1.466818
O15 C16 1.416009
C16 C19 1.515732
C16 H17 1.088121
C16 H18 1.095781
C19 H20 1.085108
C19 H21 1.091888
C22 C30 1.387714
C22 C23 1.384423
C23 C25 1.384050
C23 H24 1.080262
C25 C27 1.389835
C25 H26 1.082427
C27 C32 1.498908
C27 C28 1.394362
C28 H29 1.082680
C28 C30 1.379548
C30 H31 1.082759
C32 H33 1.089882
C32 H34 1.088512
C32 H35 1.092037

Solvation input

CPCM Dielectric -0.03283141123298Eh

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 -1652.52690861059864 Eh
Nuclear Repulsion 1952.17238530040686 Eh
Electronic Energy -3604.66646502851745 Eh
One Electron Energy -6146.72583689001112 Eh
Two Electron Energy 2542.05937186149367 Eh
Potential Energy -3300.09440031591748 Eh
Kinetic Energy 1647.56749170531907 Eh
Virial Ratio 2.00301014491379

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.781771147 -9.502636904 2.279134243
y 5.907887588 -5.130872096 0.777015493
z -7.293374114 6.925926994 -0.367447120
μ [Debye] 6.191364642

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.52690861 Eh
Final Single Point Energy -1652.52690861 Eh
CPCM Dielectric -0.03283141 Eh
Nuclear Repulsion 1952.1723853 Eh
Zero point vibrational energy 0.27392731 Eh
Total enthalpy -1652.23377777 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02741984 Eh
Rotational entropy 0.01634105 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.0642499 Eh
Final Gibbs free energy -1652.29802767 Eh

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