GENERAL INFO

Title: 43_FREQ_r2SCAN_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486325
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
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 C22 1.763800
S1 N4 1.580164
S1 O5 1.443556
S1 N9 1.629605
S2 O10 1.491290
S2 C3 1.913331
S2 N4 1.638185
C3 N14 1.312794
C3 N9 1.307885
C6 N14 1.465242
C6 C11 1.521334
C6 H7 1.094420
C6 H8 1.089214
C11 H13 1.090571
C11 H12 1.099216
C11 O15 1.422342
N14 C19 1.469724
O15 C16 1.423478
C16 C19 1.519764
C16 H17 1.090656
C16 H18 1.099006
C19 H20 1.087899
C19 H21 1.094674
C22 C30 1.393562
C22 C23 1.391617
C23 C25 1.389263
C23 H24 1.082978
C25 C27 1.397189
C25 H26 1.085180
C27 C32 1.498244
C27 C28 1.400786
C28 H29 1.085392
C28 C30 1.385620
C30 H31 1.086130
C32 H33 1.091961
C32 H34 1.090426
C32 H35 1.094918

Solvation input

CPCM Dielectric -0.03132661448071Eh

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 -1652.41547134462439 Eh
Nuclear Repulsion 1946.73119616106283 Eh
Electronic Energy -3599.11534089120642 Eh
One Electron Energy -6136.41081142927032 Eh
Two Electron Energy 2537.29547053806391 Eh
Potential Energy -3299.54645653427269 Eh
Kinetic Energy 1647.13098518964853 Eh
Virial Ratio 2.00320829745933

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.861798080 -9.444679401 2.417118680
y 5.948773774 -5.141823956 0.806949818
z -7.368085229 6.957682850 -0.410402380
μ [Debye] 6.560626754

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.41547134 Eh
Final Single Point Energy -1652.41547134 Eh
CPCM Dielectric -0.03132661 Eh
Nuclear Repulsion 1946.73119616 Eh
Zero point vibrational energy 0.26936087 Eh
Total enthalpy -1652.12670908 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02729181 Eh
Rotational entropy 0.01634554 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06412636 Eh
Final Gibbs free energy -1652.19083544 Eh

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