GENERAL INFO

Title: 33_FREQ_r2SCAN_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486283
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O2S2
Calculation type: Single point Minimum
Method: DFT ( r2SCAN )

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 O5 1.452489
S1 C21 1.763265
S1 N4 1.570552
S1 N9 1.625225
S2 N4 1.688973
S2 C3 1.763296
C3 N13 1.334229
C3 N9 1.322300
C6 N13 1.459360
C6 C10 1.519384
C6 H8 1.096917
C6 H7 1.093292
C10 O14 1.422716
C10 H11 1.090603
C10 H12 1.099245
N13 C18 1.464600
O14 C15 1.425399
C15 H17 1.090710
C15 H16 1.099191
C15 C18 1.516527
C18 H19 1.097389
C18 H20 1.088473
C21 C22 1.390279
C21 C29 1.394951
C22 C24 1.390430
C22 H23 1.082766
C24 H25 1.085159
C24 C26 1.396215
C26 C31 1.498370
C26 C27 1.401779
C27 C29 1.384519
C27 H28 1.085441
C29 H30 1.084530
C31 H34 1.090213
C31 H33 1.092658
C31 H32 1.094504

Solvation input

CPCM Dielectric -0.02850009308181Eh

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 -1577.19967628259406 Eh
Nuclear Repulsion 1756.05614853596330 Eh
Electronic Energy -3333.22732472547568 Eh
One Electron Energy -5653.10709692384080 Eh
Two Electron Energy 2319.87977219836512 Eh
Potential Energy -3149.42341751343520 Eh
Kinetic Energy 1572.22374123084137 Eh
Virial Ratio 2.00316490262884

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.310526784 -7.254170197 1.056356586
y -11.658236895 9.079892245 -2.578344650
z -8.554347064 7.790741350 -0.763605714
μ [Debye] 7.343484517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1577.19967628 Eh
Final Single Point Energy -1577.19967628 Eh
CPCM Dielectric -0.02850009 Eh
Nuclear Repulsion 1756.05614854 Eh
Zero point vibrational energy 0.26506522 Eh
Total enthalpy -1576.91608497 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02583247 Eh
Rotational entropy 0.01630266 Eh
Translational entropy 0.0204148 Eh
Final entropy 0.06254993 Eh
Final Gibbs free energy -1576.9786349 Eh

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