44_FREQ_M06L_DEF2-TZVP_DMSO

Title:	44_FREQ_M06L_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486245
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( M06L )

JOB |

Atomic coordinates [Å]

36
44_FREQ_M06L_DEF2-TZVP_DMSO
S	0.062850	13.188891	6.523717
S	0.918255	15.346966	7.767909
N	0.978113	13.753597	7.660315
O	-0.858589	12.158513	6.905563
C	-0.348635	15.578044	6.453181
N	-0.710083	14.463556	5.873552
O	0.394599	15.779515	9.036257
C	-1.775863	16.978301	5.073098
H	-2.689539	17.382653	5.513024
H	-1.999631	16.023429	4.607381
N	-0.812489	16.770667	6.159453
O	2.138999	15.971796	7.323422
C	-1.187923	17.958333	4.080370
H	-0.309767	17.513473	3.595053
H	-1.922962	18.198609	3.314395
O	-0.829467	19.174839	4.711772
C	0.143720	18.952356	5.715758
H	0.383463	19.920691	6.151055
H	1.055765	18.531451	5.272560
C	-0.379714	18.019904	6.788202
H	0.380546	17.829768	7.539389
H	-1.248767	18.459694	7.281668
C	1.089356	12.563059	5.246961
C	2.254280	13.242977	4.906240
H	2.545938	14.134874	5.448143
C	3.035247	12.758364	3.877075
H	3.945637	13.280593	3.608786
C	2.676765	11.601606	3.178371
C	1.506528	10.941459	3.544617
H	1.216676	10.041441	3.016501
C	0.707010	11.413039	4.572750
H	-0.199734	10.896147	4.855515
C	3.538121	11.091818	2.072065
H	3.670269	11.849501	1.299181
H	3.115485	10.202997	1.609949
H	4.535517	10.843791	2.436916

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	N6	1.626318
S1	O4	1.434062
S1	C23	1.753706
S1	N3	1.564754
S2	O7	1.438757
S2	N3	1.598119
S2	O12	1.441595
S2	C5	1.840358
C5	N6	1.307172
C5	N11	1.312930
C8	H9	1.091714
C8	H10	1.085700
C8	N11	1.466754
C8	C13	1.513818
N11	C20	1.463972
C13	H14	1.097539
C13	O16	1.416703
C13	H15	1.088454
O16	C17	1.415832
C17	H18	1.088408
C17	C20	1.514459
C17	H19	1.097912
C20	H21	1.085555
C20	H22	1.091869
C23	C24	1.391196
C23	C31	1.386829
C24	H25	1.083607
C24	C26	1.379833
C26	H27	1.083288
C26	C28	1.398137
C28	C29	1.392618
C28	C33	1.491888
C29	H30	1.083030
C29	C31	1.385162
C31	H32	1.081350
C33	H34	1.090365
C33	H35	1.087279
C33	H36	1.090611

Solvation input


CPCM Dielectric	-0.02939067989378Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1728.04389412717273	Eh
Nuclear Repulsion	2165.79098618236458	Eh
Electronic Energy	-3893.80548962964349	Eh
One Electron Energy	-6676.07835141331270	Eh
Two Electron Energy	2782.27286178366921	Eh
Potential Energy	-3451.07549887044024	Eh
Kinetic Energy	1723.03160474326774	Eh
Virial Ratio	2.00290899445495

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.767620273	-3.859261537	-0.091641264
y	4.662957216	-3.875693235	0.787263981
z	-20.288836746	16.679126381	-3.609710365
μ [Debye]			9.393720505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.04389413	Eh
Final Single Point Energy	-1728.04389413	Eh
CPCM Dielectric	-0.02939068	Eh
Nuclear Repulsion	2165.79098618	Eh
Zero point vibrational energy	0.27732671	Eh


Total enthalpy	-1727.74656112	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02843867	Eh
Rotational entropy	0.01642939	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.0654276	Eh
Final Gibbs free energy	-1727.81198872	Eh

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