30_FREQ_OPBE_DEF2-TZVP_DMSO

Title:	30_FREQ_OPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486276
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( OPBE )

JOB |

Atomic coordinates [Å]

33
30_FREQ_OPBE_DEF2-TZVP_DMSO
S	4.547992	3.324584	-13.255063
S	5.656552	3.812737	-15.596402
O	4.307751	1.956869	-12.822640
N	4.224148	3.753717	-14.734707
C	6.704357	3.888660	-14.192795
C	3.590794	4.381472	-12.214299
N	6.113006	3.729070	-13.025778
C	2.970859	3.855293	-11.080814
H	3.059380	2.796885	-10.848999
N	8.026145	4.084724	-14.382631
H	8.290876	4.283478	-15.339520
C	2.238520	4.700397	-10.252096
H	1.757155	4.285149	-9.366762
C	2.109052	6.066250	-10.533533
C	2.745589	6.567880	-11.680000
H	2.663480	7.627715	-11.921485
C	3.482173	5.741413	-12.518018
H	3.967360	6.148310	-13.402393
C	1.299455	6.967756	-9.651186
H	1.103592	6.509169	-8.676813
H	1.804172	7.928493	-9.495015
H	0.329087	7.188818	-10.118318
C	9.109376	4.026531	-13.493057
C	10.378976	4.278056	-14.040517
C	8.998433	3.736567	-12.126391
C	11.511954	4.240270	-13.237543
H	10.473450	4.502577	-15.103381
C	10.145995	3.700634	-11.336246
H	8.028939	3.540806	-11.682632
C	11.405514	3.951047	-11.876613
H	12.486074	4.438518	-13.684338
H	10.042908	3.472547	-10.275250
H	12.293685	3.921892	-11.246686

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	N7	1.632620
S1	N4	1.574286
S1	O3	1.454424
S1	C6	1.765341
S2	C5	1.753218
S2	N4	1.672657
C5	N7	1.317988
C5	N10	1.349667
C6	C8	1.394981
C6	C17	1.397671
C8	C12	1.391867
C8	H9	1.087107
N10	H11	1.012533
N10	C23	1.402896
C12	C14	1.400544
C12	H13	1.089936
C14	C15	1.403994
C14	C19	1.498898
C15	H16	1.090095
C15	C17	1.388480
C17	H18	1.087700
C19	H22	1.099407
C19	H21	1.096423
C19	H20	1.094563
C23	C24	1.405298
C23	C25	1.401486
C24	C26	1.389185
C24	H27	1.090420
C25	H29	1.084049
C25	C28	1.393743
C26	C30	1.395389
C26	H31	1.089880
C28	C30	1.393231
C28	H32	1.090121
C30	H33	1.089268

Solvation input


CPCM Dielectric	-0.02701589336693Eh
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	-1577.07520177075958	Eh
Nuclear Repulsion	1750.85132007072616	Eh
Electronic Energy	-3327.89950594811899	Eh
One Electron Energy	-5641.22766537336975	Eh
Two Electron Energy	2313.32815942525076	Eh
Potential Energy	-3149.92077111052367	Eh
Kinetic Energy	1572.84556933976410	Eh
Virial Ratio	2.00268915938948

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.397214134	0.632940851	1.030154985
y	10.935767389	-8.762367889	2.173399500
z	14.768617027	-14.281679943	0.486937084
μ [Debye]			6.237508282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.07520177	Eh
Final Single Point Energy	-1577.07520177	Eh
CPCM Dielectric	-0.02701589	Eh
Nuclear Repulsion	1750.85132007	Eh
Zero point vibrational energy	0.24435838	Eh


Total enthalpy	-1576.81155906	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02801782	Eh
Rotational entropy	0.01650059	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06496154	Eh
Final Gibbs free energy	-1576.8765206	Eh

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