GENERAL INFO

Title: 31_FREQ_B97-D4_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486289
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H17N3OS2
Calculation type: Single point Minimum
Method: DFT ( B97-D4 )

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 O3 1.460157
S1 C6 1.759587
S1 N4 1.575030
S1 N7 1.634441
S2 C5 1.774847
S2 N4 1.698803
C5 N10 1.331593
C5 N7 1.319943
C6 C17 1.396066
C6 C8 1.391055
C8 C12 1.393481
C8 H9 1.084329
N10 H11 1.010621
N10 C23 1.488813
C12 H13 1.087210
C12 C14 1.398655
C14 C15 1.404448
C14 C19 1.502858
C15 C17 1.387316
C15 H16 1.087516
C17 H18 1.085428
C19 H22 1.097397
C19 H21 1.096321
C19 H20 1.093420
C23 C24 1.533715
C23 C32 1.531387
C23 C28 1.534068
C24 H26 1.094954
C24 H27 1.092198
C24 H25 1.095186
C28 H31 1.095217
C28 H30 1.095064
C28 H29 1.092195
C32 H34 1.093345
C32 H33 1.096014
C32 H35 1.095950

Solvation input

CPCM Dielectric -0.02718068668490Eh

Parameters:
Epsilon 47.3810
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.1600
O 1.8240
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -1503.11254784000585 Eh
Nuclear Repulsion 1648.03937720429394 Eh
Electronic Energy -3151.12474435761487 Eh
One Electron Energy -5337.14642066109263 Eh
Two Electron Energy 2186.02167630347776 Eh
Potential Energy -3002.69514765096028 Eh
Kinetic Energy 1499.58259981095443 Eh
Virial Ratio 2.00235395371318

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.529466577 -15.590231241 1.939235336
y 10.373464400 -7.996752673 2.376711727
z 13.212633346 -12.469635376 0.742997970
μ [Debye] 8.022358366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1503.11254784 Eh
Dispersion correction -0.17832276 Eh
Final Single Point Energy -1503.2908706 Eh
CPCM Dielectric -0.02718069 Eh
Nuclear Repulsion 1648.0393772 Eh
Zero point vibrational energy 0.27407401 Eh
Total enthalpy -1502.99647834 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03000571 Eh
Rotational entropy 0.01613708 Eh
Translational entropy 0.0203466 Eh
Final entropy 0.06648939 Eh
Final Gibbs free energy -1503.06296773 Eh

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