31_FREQ_LibXC_MN15__DEF2-TZVP_DMSO

Title:	31_FREQ_LibXC_MN15__DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486292
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:

JOB |

Atomic coordinates [Å]

35
31_FREQ_LibXC_MN15__DEF2-TZVP_DMSO
S	4.553755	3.242280	-13.404125
S	5.537947	3.985695	-15.755536
O	4.310780	1.877783	-13.011884
N	4.172153	3.697560	-14.833509
C	6.645888	3.952843	-14.405446
C	3.679230	4.251498	-12.274665
N	6.108041	3.633585	-13.247740
C	3.018649	3.687742	-11.193901
H	3.028398	2.615281	-11.053883
N	7.933113	4.223413	-14.595295
H	8.210349	4.494866	-15.531514
C	2.349815	4.521856	-10.305237
H	1.827890	4.092860	-9.457997
C	2.340494	5.903228	-10.484996
C	3.019031	6.445279	-11.583493
H	3.017827	7.518989	-11.731371
C	3.684686	5.629552	-12.479417
H	4.206170	6.046513	-13.333706
C	1.613830	6.803208	-9.529579
H	2.280391	7.576733	-9.145054
H	0.788521	7.309802	-10.033659
H	1.209815	6.240879	-8.689007
C	9.007620	4.176619	-13.579578
C	9.132133	2.772022	-12.998690
H	9.313987	2.048281	-13.795368
H	9.976896	2.749210	-12.307980
H	8.232500	2.486116	-12.455471
C	8.745344	5.202498	-12.481622
H	7.832253	4.970975	-11.934419
H	9.582199	5.194142	-11.780935
H	8.660432	6.202435	-12.911153
C	10.288358	4.537476	-14.320615
H	10.211959	5.536324	-14.756145
H	11.125118	4.525910	-13.622339
H	10.487852	3.816682	-15.116619

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	O3	1.440396
S1	C6	1.748998
S1	N4	1.547914
S1	N7	1.610398
S2	C5	1.746813
S2	N4	1.672886
C5	N10	1.328984
C5	N7	1.315860
C6	C17	1.393193
C6	C8	1.386448
C8	C12	1.390255
C8	H9	1.081607
N10	H11	1.013436
N10	C23	1.479336
C12	H13	1.083632
C12	C14	1.393050
C14	C15	1.400331
C14	C19	1.500275
C15	C17	1.382457
C15	H16	1.083846
C17	H18	1.084256
C19	H21	1.091728
C19	H20	1.091102
C19	H22	1.089038
C23	C24	1.525066
C23	C32	1.523038
C23	C28	1.525360
C24	H26	1.091433
C24	H27	1.089114
C24	H25	1.091590
C28	H31	1.091596
C28	H30	1.091494
C28	H29	1.089389
C32	H34	1.089904
C32	H33	1.092346
C32	H35	1.092229

Solvation input


CPCM Dielectric	-0.02842282272979Eh
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	-1502.57256625453442	Eh
Nuclear Repulsion	1659.87430765759927	Eh
Electronic Energy	-3162.41846134570505	Eh
One Electron Energy	-5359.16058535133197	Eh
Two Electron Energy	2196.74212400562692	Eh
Potential Energy	-2998.45358796129449	Eh
Kinetic Energy	1495.88102170676007	Eh
Virial Ratio	2.00447331335225

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.583834963	-15.578996549	2.004838414
y	10.566276897	-8.066448696	2.499828201
z	13.436094161	-12.748729661	0.687364500
μ [Debye]			8.330348116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1502.57256625	Eh
Final Single Point Energy	-1502.57256625	Eh
CPCM Dielectric	-0.02842282	Eh
Nuclear Repulsion	1659.87430766	Eh
Zero point vibrational energy	0.28066692	Eh


Total enthalpy	-1502.27194138	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0296353	Eh
Rotational entropy	0.01611964	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06610154	Eh
Final Gibbs free energy	-1502.33804291	Eh

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