33_FREQ_O3LYP_DEF2-TZVP_DMSO

Title:	33_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486262
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O2S2
Calculation type:	Single point Minimum
Method:	DFT ( O3LYP )

JOB |

Atomic coordinates [Å]

34
33_FREQ_O3LYP_DEF2-TZVP_DMSO
S	5.567666	5.227836	3.497355
S	4.740975	3.752903	5.540864
C	6.446238	3.685723	5.146729
N	4.305006	4.635302	4.190663
O	5.812874	6.649615	3.573875
C	6.874688	2.290792	7.082779
H	5.802322	2.090532	7.037391
H	7.072636	2.919178	7.958383
N	6.805889	4.387345	4.094842
C	7.612674	0.976155	7.204804
H	7.391687	0.521524	8.170953
H	7.284650	0.293374	6.409054
N	7.296099	2.981876	5.884535
O	9.006528	1.158532	7.135490
C	9.368054	1.729208	5.898054
H	9.072576	1.059290	5.078995
H	10.453795	1.830712	5.893930
C	8.731955	3.085075	5.706972
H	9.132749	3.792555	6.442405
H	8.942449	3.464779	4.709947
C	5.456774	4.835955	1.789543
C	5.816131	5.776948	0.839298
H	6.146075	6.759665	1.148712
C	5.745073	5.444508	-0.501959
H	6.026946	6.180798	-1.246310
C	5.318763	4.186077	-0.911831
C	4.964872	3.256834	0.066342
H	4.631102	2.268965	-0.231703
C	5.029550	3.571526	1.407602
H	4.745626	2.843244	2.157049
C	5.221509	3.838544	-2.358114
H	4.175821	3.820142	-2.678397
H	5.630709	2.845786	-2.553595
H	5.747515	4.562812	-2.979277

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.755702
S1	O5	1.444797
S1	N4	1.557589
S1	N9	1.611401
S2	N4	1.670850
S2	C3	1.751507
C3	N13	1.327412
C3	N9	1.314568
C6	H8	1.095780
C6	C10	1.512542
C6	N13	1.446020
C6	H7	1.091848
C10	O14	1.407443
C10	H11	1.090398
C10	H12	1.098639
N13	C18	1.450469
O14	C15	1.409830
C15	H17	1.090483
C15	H16	1.098615
C15	C18	1.509804
C18	H19	1.096369
C18	H20	1.087447
C21	C22	1.384764
C21	C29	1.388229
C22	C24	1.383668
C22	H23	1.081819
C24	H25	1.084266
C24	C26	1.390462
C26	C31	1.490628
C26	C27	1.394831
C27	C29	1.379200
C27	H28	1.084490
C29	H30	1.082903
C31	H34	1.089537
C31	H33	1.091433
C31	H32	1.093793

Solvation input


CPCM Dielectric	-0.02789830438577Eh
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	-1575.68395348275749	Eh
Nuclear Repulsion	1765.83730396265378	Eh
Electronic Energy	-3341.49335885589335	Eh
One Electron Energy	-5673.48044907716576	Eh
Two Electron Energy	2331.98709022127241	Eh
Potential Energy	-3147.49534436251633	Eh
Kinetic Energy	1571.81139087975862	Eh
Virial Ratio	2.00246375781819

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.564715436	-7.488134938	1.076580498
y	-11.485167339	8.959639334	-2.525528006
z	-8.669536959	7.974691806	-0.694845153
μ [Debye]			7.198328433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1575.68395348	Eh
Final Single Point Energy	-1575.68395348	Eh
CPCM Dielectric	-0.0278983	Eh
Nuclear Repulsion	1765.83730396	Eh
Zero point vibrational energy	0.2655475	Eh


Total enthalpy	-1575.39973478	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02667482	Eh
Rotational entropy	0.01629039	Eh
Translational entropy	0.0204148	Eh
Final entropy	0.06338001	Eh
Final Gibbs free energy	-1575.4631148	Eh

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