GENERAL INFO

Title: 43_FREQ_BP86_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486328
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( BP86 )

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 1.782029
S1 N4 1.596030
S1 O5 1.458042
S1 N9 1.647549
S2 O10 1.504536
S2 C3 1.944437
S2 N4 1.654560
C3 N14 1.322012
C3 N9 1.313763
C6 N14 1.472379
C6 C11 1.529223
C6 H7 1.101131
C6 H8 1.096411
C11 H13 1.097668
C11 H12 1.106004
C11 O15 1.431887
N14 C19 1.477365
O15 C16 1.432967
C16 C19 1.527706
C16 H17 1.097765
C16 H18 1.105794
C19 H20 1.095217
C19 H21 1.101473
C22 C30 1.399896
C22 C23 1.398384
C23 C25 1.396046
C23 H24 1.089579
C25 C27 1.404455
C25 H26 1.091891
C27 C32 1.505287
C27 C28 1.407655
C28 H29 1.091996
C28 C30 1.392896
C30 H31 1.092908
C32 H33 1.098983
C32 H34 1.097716
C32 H35 1.102071

Solvation input

CPCM Dielectric -0.03109098504194Eh

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 -1653.02437565776677 Eh
Nuclear Repulsion 1929.56674603604893 Eh
Electronic Energy -3582.56003070877387 Eh
One Electron Energy -6102.67416670907369 Eh
Two Electron Energy 2520.11413600029982 Eh
Potential Energy -3300.44876449392359 Eh
Kinetic Energy 1647.42438883615660 Eh
Virial Ratio 2.00339923753682

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.800906565 -9.400035860 2.400870705
y 6.086672577 -5.281956806 0.804715771
z -7.264454924 6.884261168 -0.380193757
μ [Debye] 6.508340616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1653.02437566 Eh
Final Single Point Energy -1653.02437566 Eh
CPCM Dielectric -0.03109099 Eh
Nuclear Repulsion 1929.56674604 Eh
Zero point vibrational energy 0.26138314 Eh
Total enthalpy -1652.74281849 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02898979 Eh
Rotational entropy 0.01637056 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06584936 Eh
Final Gibbs free energy -1652.80866785 Eh

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