GENERAL INFO

Title: 43_FREQ_B3LYP_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486265
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( 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 1.774055
S1 N4 1.579173
S1 O5 1.444311
S1 N9 1.632291
S2 O10 1.489872
S2 C3 1.927756
S2 N4 1.639507
C3 N14 1.313441
C3 N9 1.305109
C6 N14 1.470798
C6 C11 1.524374
C6 H7 1.092736
C6 H8 1.087061
C11 H13 1.089411
C11 H12 1.097099
C11 O15 1.423346
N14 C19 1.475138
O15 C16 1.424466
C16 C19 1.522911
C16 H17 1.089485
C16 H18 1.096935
C19 H20 1.086192
C19 H21 1.093166
C22 C30 1.393563
C22 C23 1.391465
C23 C25 1.389486
C23 H24 1.080902
C25 C27 1.396709
C25 H26 1.083385
C27 C32 1.503744
C27 C28 1.400335
C28 H29 1.083568
C28 C30 1.385885
C30 H31 1.083192
C32 H33 1.091317
C32 H34 1.089970
C32 H35 1.094097

Solvation input

CPCM Dielectric -0.03239765215059Eh

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 -1652.32462964550268 Eh
Nuclear Repulsion 1938.40371330094877 Eh
Electronic Energy -3590.69595373264656 Eh
One Electron Energy -6119.66444641710405 Eh
Two Electron Energy 2528.96849268445749 Eh
Potential Energy -3299.56999957695825 Eh
Kinetic Energy 1647.24536993145557 Eh
Virial Ratio 2.00308348701824

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.835112578 -9.509003680 2.326108898
y 6.148641588 -5.317579811 0.831061777
z -7.267214081 6.878746907 -0.388467174
μ [Debye] 6.355691072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.32462965 Eh
Final Single Point Energy -1652.32462965 Eh
CPCM Dielectric -0.03239765 Eh
Nuclear Repulsion 1938.4037133 Eh
Zero point vibrational energy 0.26975223 Eh
Total enthalpy -1652.03532165 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02787443 Eh
Rotational entropy 0.01636184 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06472529 Eh
Final Gibbs free energy -1652.10004694 Eh

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