31_FREQ_M06L_DEF2-TZVP_DMSO

Title:	31_FREQ_M06L_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486244
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( M06L )

JOB |

Atomic coordinates [Å]

35
31_FREQ_M06L_DEF2-TZVP_DMSO
S	4.557956	3.252355	-13.420222
S	5.535530	3.997286	-15.775235
O	4.304006	1.884808	-13.021789
N	4.158364	3.727962	-14.854136
C	6.655716	3.958205	-14.415655
C	3.681377	4.269566	-12.280477
N	6.121286	3.642728	-13.254078
C	3.011522	3.702622	-11.207504
H	3.015672	2.629050	-11.078284
N	7.946223	4.215705	-14.602657
H	8.224543	4.483106	-15.533100
C	2.343434	4.526791	-10.315319
H	1.817474	4.087682	-9.476220
C	2.337374	5.909870	-10.475838
C	3.024161	6.455840	-11.564717
H	3.030784	7.530321	-11.704008
C	3.690446	5.648816	-12.464602
H	4.216919	6.077560	-13.308931
C	1.609915	6.795511	-9.519814
H	1.225631	6.238359	-8.668669
H	2.256666	7.590018	-9.147620
H	0.766282	7.285275	-10.008533
C	9.023266	4.168243	-13.578499
C	9.127991	2.764512	-12.996810
H	9.322586	2.034175	-13.781450
H	9.952294	2.727646	-12.285575
H	8.217201	2.479978	-12.474999
C	8.746364	5.195283	-12.487758
H	7.824100	4.971715	-11.955915
H	9.563660	5.190298	-11.767401
H	8.670755	6.196894	-12.909768
C	10.304375	4.523229	-14.316521
H	10.241497	5.519119	-14.755624
H	11.143066	4.511670	-13.623662
H	10.510788	3.806459	-15.111501

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	1.446867
S1	C6	1.761286
S1	N4	1.562685
S1	N7	1.619875
S2	C5	1.762045
S2	N4	1.678554
C5	N10	1.329167
C5	N7	1.316967
C6	C17	1.391515
C6	C8	1.386147
C8	C12	1.386214
C8	H9	1.081329
N10	H11	1.007318
N10	C23	1.487002
C12	H13	1.083299
C12	C14	1.392376
C14	C15	1.398362
C14	C19	1.492494
C15	C17	1.380223
C15	H16	1.083492
C17	H18	1.083461
C19	H22	1.091069
C19	H21	1.089980
C19	H20	1.087447
C23	C24	1.523086
C23	C32	1.520504
C23	C28	1.523549
C24	H26	1.089353
C24	H27	1.087559
C24	H25	1.089458
C28	H31	1.089511
C28	H30	1.089455
C28	H29	1.087847
C32	H34	1.087929
C32	H33	1.090212
C32	H35	1.090119

Solvation input


CPCM Dielectric	-0.02553590752348Eh
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	-1503.53428047579223	Eh
Nuclear Repulsion	1656.50492642753102	Eh
Electronic Energy	-3160.01367099579966	Eh
One Electron Energy	-5353.11810459679054	Eh
Two Electron Energy	2193.10443360099089	Eh
Potential Energy	-3002.81933137429041	Eh
Kinetic Energy	1499.28505089849818	Eh
Virial Ratio	2.00283417057667

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.562404272	-15.569551452	1.992852821
y	10.413367928	-8.068537175	2.344830752
z	13.585548778	-12.863361222	0.722187556
μ [Debye]			8.034353087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.53428048	Eh
Final Single Point Energy	-1503.53428048	Eh
CPCM Dielectric	-0.02553591	Eh
Nuclear Repulsion	1656.50492643	Eh
Zero point vibrational energy	0.28099037	Eh


Total enthalpy	-1503.2334233	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02827317	Eh
Rotational entropy	0.01612482	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06474459	Eh
Final Gibbs free energy	-1503.29816789	Eh

Report data

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