GENERAL INFO

Title: 43_FREQ_PBE_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486307
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( PBE )

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 1.779221
S1 N4 1.594149
S1 O5 1.457380
S1 N9 1.644868
S2 O10 1.504101
S2 C3 1.934437
S2 N4 1.652243
C3 N14 1.321562
C3 N9 1.313365
C6 N14 1.469250
C6 C11 1.527621
C6 H7 1.101566
C6 H8 1.096654
C11 H13 1.098023
C11 H12 1.106497
C11 O15 1.429110
N14 C19 1.473835
O15 C16 1.430153
C16 C19 1.526165
C16 H17 1.098106
C16 H18 1.106286
C19 H20 1.095507
C19 H21 1.101890
C22 C30 1.399287
C22 C23 1.397646
C23 C25 1.395273
C23 H24 1.089947
C25 C27 1.403631
C25 H26 1.092211
C27 C32 1.503216
C27 C28 1.406859
C28 H29 1.092339
C28 C30 1.392138
C30 H31 1.093199
C32 H33 1.099108
C32 H34 1.097828
C32 H35 1.102144

Solvation input

CPCM Dielectric -0.03063220958815Eh

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 -1651.57183032783792 Eh
Nuclear Repulsion 1932.61608843917315 Eh
Electronic Energy -3584.15728655742305 Eh
One Electron Energy -6108.59514050495363 Eh
Two Electron Energy 2524.43785394753058 Eh
Potential Energy -3297.92441577608679 Eh
Kinetic Energy 1646.35258544824865 Eh
Virial Ratio 2.00317018658441

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.801462540 -9.407624785 2.393837755
y 6.029863177 -5.239515333 0.790347844
z -7.295166166 6.921992928 -0.373173238
μ [Debye] 6.477530300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1651.57183033 Eh
Final Single Point Energy -1651.57183033 Eh
CPCM Dielectric -0.03063221 Eh
Nuclear Repulsion 1932.61608844 Eh
Zero point vibrational energy 0.2617752 Eh
Total enthalpy -1651.28992658 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02892085 Eh
Rotational entropy 0.01636568 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06577555 Eh
Final Gibbs free energy -1651.35570213 Eh

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