GENERAL INFO

Title: 43_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486286
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( O3LYP )

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 1.755505
S1 N4 1.567535
S1 O5 1.436399
S1 N9 1.615336
S2 O10 1.481177
S2 C3 1.895132
S2 N4 1.624128
C3 N14 1.308174
C3 N9 1.300639
C6 N14 1.452869
C6 C11 1.513389
C6 H7 1.093655
C6 H8 1.087960
C11 H13 1.090349
C11 H12 1.098572
C11 O15 1.406974
N14 C19 1.456387
O15 C16 1.407980
C16 C19 1.512025
C16 H17 1.090411
C16 H18 1.098390
C19 H20 1.087029
C19 H21 1.094080
C22 C30 1.387350
C22 C23 1.385608
C23 C25 1.382877
C23 H24 1.081986
C25 C27 1.391034
C25 H26 1.084261
C27 C32 1.490441
C27 C28 1.394313
C28 H29 1.084428
C28 C30 1.379688
C30 H31 1.084282
C32 H33 1.091018
C32 H34 1.089653
C32 H35 1.094012

Solvation input

CPCM Dielectric -0.03091832881208Eh

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 -1650.81175451812328 Eh
Nuclear Repulsion 1954.61858812541573 Eh
Electronic Energy -3605.39942504984447 Eh
One Electron Energy -6152.98340225657466 Eh
Two Electron Energy 2547.58397720673020 Eh
Potential Energy -3297.45675782814851 Eh
Kinetic Energy 1646.64500331002546 Eh
Virial Ratio 2.00253044900371

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.600244516 -9.262732314 2.337512203
y 6.054416733 -5.230045100 0.824371633
z -7.200918828 6.814857677 -0.386061152
μ [Debye] 6.376111859

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1650.81175452 Eh
Final Single Point Energy -1650.81175452 Eh
CPCM Dielectric -0.03091833 Eh
Nuclear Repulsion 1954.61858813 Eh
Zero point vibrational energy 0.26998169 Eh
Total enthalpy -1650.52226322 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02784353 Eh
Rotational entropy 0.0163358 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06466835 Eh
Final Gibbs free energy -1650.58693157 Eh

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