44_FREQ_wB97X-D4_DEF2-TZVP_DMSO

Title:	44_FREQ_wB97X-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486346
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( wB97X-D4 )

JOB |

Atomic coordinates [Å]

36
44_FREQ_wB97X-D4_DEF2-TZVP_DMSO
S	0.097694	13.202235	6.508810
S	0.923527	15.359292	7.764910
N	1.026329	13.778034	7.626977
O	-0.824865	12.185406	6.921952
C	-0.324625	15.592075	6.441754
N	-0.670149	14.473074	5.861005
O	0.354173	15.761439	9.022072
C	-1.778685	16.969151	5.077789
H	-2.699362	17.342657	5.533791
H	-1.974382	16.016012	4.592562
N	-0.794443	16.775848	6.151720
O	2.138407	16.017913	7.363152
C	-1.226893	17.981759	4.085165
H	-0.340900	17.567173	3.586133
H	-1.985137	18.211078	3.335671
O	-0.891719	19.201119	4.731897
C	0.102906	18.993271	5.723477
H	0.317872	19.962812	6.174002
H	1.017731	18.598789	5.261375
C	-0.385049	18.030037	6.795986
H	0.399767	17.855797	7.526493
H	-1.259640	18.440438	7.306995
C	1.113027	12.558677	5.240823
C	2.298462	13.212008	4.918351
H	2.614438	14.089601	5.470405
C	3.072718	12.715231	3.886642
H	4.000663	13.214752	3.628106
C	2.681158	11.576029	3.175162
C	1.489123	10.944180	3.521704
H	1.173638	10.059466	2.979165
C	0.696781	11.428627	4.553904
H	-0.227971	10.933493	4.822315
C	3.548207	11.042617	2.067390
H	3.814478	11.839106	1.368365
H	3.043006	10.247017	1.518078
H	4.479694	10.640502	2.476071

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	O4	1.433786
S1	N6	1.619959
S1	C23	1.747243
S1	N3	1.563395
S2	N3	1.590588
S2	O12	1.439140
S2	O7	1.437478
S2	C5	1.833797
C5	N11	1.306203
C5	N6	1.307218
C8	H9	1.093202
C8	N11	1.469499
C8	H10	1.087298
C8	C13	1.521562
N11	C20	1.468221
C13	O16	1.420367
C13	H15	1.090533
C13	H14	1.098134
O16	C17	1.419757
C17	C20	1.521905
C17	H18	1.090501
C17	H19	1.098207
C20	H21	1.086249
C20	H22	1.092917
C23	C24	1.391433
C23	C31	1.386410
C24	H25	1.083870
C24	C26	1.382275
C26	H27	1.085101
C26	C28	1.399037
C28	C29	1.392936
C28	C33	1.504480
C29	H30	1.084711
C29	C31	1.388500
C31	H32	1.082760
C33	H34	1.092671
C33	H35	1.090849
C33	H36	1.093794

Solvation input


CPCM Dielectric	-0.03327818190322Eh
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	-1728.44229398877883	Eh
Nuclear Repulsion	2164.12443715969948	Eh
Electronic Energy	-3892.53346027728685	Eh
One Electron Energy	-6671.16445446243051	Eh
Two Electron Energy	2778.63099418514366	Eh
Potential Energy	-3451.45395601443943	Eh
Kinetic Energy	1723.01166202566083	Eh
Virial Ratio	2.00315182542452

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.586469885	-3.608652247	-0.022182361
y	4.497032594	-3.804829732	0.692202862
z	-20.236066665	16.467535943	-3.768530722
μ [Debye]			9.739253420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.44229399	Eh
Dispersion correction	-0.10435102	Eh
Final Single Point Energy	-1728.54664501	Eh
CPCM Dielectric	-0.03327818	Eh
Nuclear Repulsion	2164.12443716	Eh
Zero point vibrational energy	0.28046673	Eh


Total enthalpy	-1728.24638733	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02834247	Eh
Rotational entropy	0.01643472	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06533673	Eh
Final Gibbs free energy	-1728.31172406	Eh

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