GENERAL INFO

Title: 24_FREQ_M06L_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486332
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C15H14N2O2S2
Calculation type: Single point Minimum
Method: DFT ( M06L )

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 N7 1.628848
S1 O5 1.444508
S1 N4 1.569052
S1 C6 1.756584
S2 N4 1.663576
S2 C3 1.731752
C3 C21 1.446805
C3 N7 1.314673
C6 C8 1.391649
C6 C15 1.386923
C8 H9 1.083138
C8 C10 1.380109
C10 H11 1.083371
C10 C12 1.398114
C12 C13 1.393065
C12 C17 1.492085
C13 H14 1.083160
C13 C15 1.385216
C15 H16 1.081288
C17 H20 1.091075
C17 H18 1.087370
C17 H19 1.089926
C21 C30 1.401987
C21 C22 1.396341
C22 C24 1.380023
C22 H23 1.084588
C24 H25 1.080002
C24 C26 1.396755
C26 O27 1.344494
C26 C28 1.398752
O27 C32 1.422344
C28 C30 1.374173
C28 H29 1.081958
C30 H31 1.081871
C32 H33 1.091201
C32 H34 1.085142
C32 H35 1.091205

Solvation input

CPCM Dielectric -0.02212814815887Eh

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 -1636.53162108375022 Eh
Nuclear Repulsion 1874.89534380736700 Eh
Electronic Energy -3511.40483674295820 Eh
One Electron Energy -5968.96592496905487 Eh
Two Electron Energy 2457.56108822609667 Eh
Potential Energy -3268.36078997669756 Eh
Kinetic Energy 1631.82916889294734 Eh
Virial Ratio 2.00288170617393

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.532291159 -9.336361899 2.195929260
y 8.909072823 -8.599792289 0.309280533
z 6.521824779 -4.491063936 2.030760843
μ [Debye] 7.643059945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1636.53162108 Eh
Final Single Point Energy -1636.53162108 Eh
CPCM Dielectric -0.02212815 Eh
Nuclear Repulsion 1874.89534381 Eh
Zero point vibrational energy 0.26516321 Eh
Total enthalpy -1636.24637602 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02879782 Eh
Rotational entropy 0.01665378 Eh
Translational entropy 0.02051152 Eh
Final entropy 0.06596312 Eh
Final Gibbs free energy -1636.31233914 Eh

Report data Creative Commons License
This HTML file Creative Commons License