18_FREQ_M06L_DEF2-TZVP_DMSO

Title:	18_FREQ_M06L_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486298
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C16H16N2OS2
Calculation type:	Single point Minimum
Method:	DFT ( M06L )

JOB |

Atomic coordinates [Å]

37
18_FREQ_M06L_DEF2-TZVP_DMSO
S	4.119850	4.554982	-12.067852
S	5.088053	3.266487	-14.166414
O	3.635137	5.914913	-12.083608
C	3.456504	2.943877	-13.761099
N	5.440957	4.195725	-12.835581
C	2.609156	2.076806	-14.622319
H	3.209618	1.667675	-15.436019
H	2.271572	1.229842	-14.019321
N	3.003115	3.520407	-12.678060
C	1.390333	2.819706	-15.183832
H	1.737928	3.670090	-15.773335
H	0.813754	3.221899	-14.349913
C	0.532555	1.922285	-16.024352
C	0.771213	1.779769	-17.389562
H	1.571238	2.349838	-17.849334
C	-0.002960	0.926146	-18.161959
H	0.193874	0.832270	-19.222715
C	-1.029922	0.197245	-17.578038
H	-1.637465	-0.466382	-18.180201
C	-1.275747	0.328062	-16.218093
H	-2.076969	-0.234271	-15.754831
C	-0.498916	1.182589	-15.449616
H	-0.694879	1.284719	-14.387744
C	4.355798	4.114872	-10.384739
C	4.939979	2.887533	-10.086006
H	5.259858	2.231141	-10.886032
C	5.107866	2.525502	-8.764961
H	5.564058	1.572260	-8.526454
C	4.702843	3.370783	-7.727498
C	4.121703	4.593750	-8.055544
H	3.805366	5.260396	-7.262652
C	3.942795	4.972445	-9.375840
H	3.492378	5.922558	-9.628036
C	4.891407	2.962732	-6.304858
H	5.938119	2.739371	-6.096793
H	4.564500	3.738609	-5.616922
H	4.330610	2.053990	-6.082793

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	C24	1.755630
S1	O3	1.443817
S1	N5	1.569649
S1	N9	1.640060
S2	C4	1.711815
S2	N5	1.661066
C4	C6	1.487115
C4	N9	1.308022
C6	H7	1.090894
C6	C10	1.533860
C6	H8	1.093123
C10	H12	1.090699
C10	C13	1.499207
C10	H11	1.091553
C13	C14	1.393222
C13	C22	1.393343
C14	H15	1.084624
C14	C16	1.387304
C16	H17	1.082940
C16	C18	1.388132
C18	C20	1.388162
C18	H19	1.082640
C20	C22	1.387170
C20	H21	1.082953
C22	H23	1.084622
C24	C32	1.387040
C24	C25	1.391715
C25	C27	1.380004
C25	H26	1.083150
C27	H28	1.083359
C27	C29	1.398168
C29	C34	1.491967
C29	C30	1.393193
C30	C32	1.385135
C30	H31	1.083127
C32	H33	1.081292
C34	H36	1.087248
C34	H35	1.090315
C34	H37	1.090696

Solvation input


CPCM Dielectric	-0.02018414815076Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1600.61206356151729	Eh
Nuclear Repulsion	1837.73230890878472	Eh
Electronic Energy	-3438.32418832215126	Eh
One Electron Energy	-5843.01043672531705	Eh
Two Electron Energy	2404.68624840316579	Eh
Potential Energy	-3196.59309983473895	Eh
Kinetic Energy	1595.98103627322166	Eh
Virial Ratio	2.00290168064848

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.961278221	9.807616834	-0.153661387
y	-11.065484408	9.023058571	-2.042425837
z	5.655693963	-4.593547527	1.062146436
μ [Debye]			5.864490512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.61206356	Eh
Final Single Point Energy	-1600.61206356	Eh
CPCM Dielectric	-0.02018415	Eh
Nuclear Repulsion	1837.73230891	Eh
Zero point vibrational energy	0.28980665	Eh


Total enthalpy	-1600.3020137	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0296244	Eh
Rotational entropy	0.01675355	Eh
Translational entropy	0.02050272	Eh
Final entropy	0.06688067	Eh
Final Gibbs free energy	-1600.36889438	Eh

Report data

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