44_FREQ_r2SCAN_DEF2-TZVP_DMSO

Title:	44_FREQ_r2SCAN_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486296
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( r2SCAN )

JOB |

Atomic coordinates [Å]

36
44_FREQ_r2SCAN_DEF2-TZVP_DMSO
S	0.117826	13.200525	6.525024
S	0.943795	15.380579	7.779067
N	1.049135	13.782760	7.649712
O	-0.806375	12.173969	6.933317
C	-0.322860	15.597756	6.443566
N	-0.671611	14.471394	5.871019
O	0.380969	15.782732	9.047782
C	-1.800625	16.970606	5.086988
H	-2.715653	17.348067	5.553232
H	-2.000469	16.013580	4.610171
N	-0.804696	16.783055	6.151013
O	2.169278	16.037134	7.378879
C	-1.264306	17.981288	4.085212
H	-0.379111	17.570412	3.579828
H	-2.032379	18.203641	3.343577
O	-0.931678	19.208748	4.723785
C	0.078791	19.003005	5.703353
H	0.294510	19.974106	6.150241
H	0.988756	18.610018	5.228276
C	-0.392286	18.040244	6.783334
H	0.402614	17.865950	7.505064
H	-1.263090	18.451962	7.302168
C	1.133936	12.554726	5.247624
C	2.345936	13.175897	4.949467
H	2.684139	14.029072	5.527035
C	3.114443	12.677924	3.910362
H	4.060767	13.153269	3.673489
C	2.694018	11.569383	3.164120
C	1.473686	10.970084	3.486449
H	1.133205	10.111158	2.917721
C	0.686746	11.453097	4.523746
H	-0.256964	10.982403	4.769916
C	3.552238	11.028522	2.062181
H	3.983854	11.837137	1.468658
H	2.986596	10.366894	1.405607
H	4.386843	10.455614	2.479181

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	1.440371
S1	N6	1.632802
S1	C23	1.755359
S1	N3	1.572023
S2	N3	1.606504
S2	O12	1.446729
S2	O7	1.445039
S2	C5	1.853414
C5	N11	1.312512
C5	N6	1.310774
C8	H9	1.094137
C8	N11	1.469421
C8	H10	1.087746
C8	C13	1.520747
N11	C20	1.466437
C13	O16	1.423051
C13	H15	1.090596
C13	H14	1.099001
O16	C17	1.422298
C17	C20	1.521572
C17	H18	1.090541
C17	H19	1.099169
C20	H21	1.087722
C20	H22	1.094075
C23	C24	1.394165
C23	C31	1.391964
C24	H25	1.084377
C24	C26	1.385034
C26	H27	1.085169
C26	C28	1.400892
C28	C29	1.397235
C28	C33	1.497779
C29	H30	1.084957
C29	C31	1.388726
C31	H32	1.082932
C33	H34	1.091980
C33	H35	1.090317
C33	H36	1.094842

Solvation input


CPCM Dielectric	-0.03269057275273Eh
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	-1727.65407626804881	Eh
Nuclear Repulsion	2154.80153058530914	Eh
Electronic Energy	-3882.42291628060502	Eh
One Electron Energy	-6653.72857521240712	Eh
Two Electron Energy	2771.30565893180210	Eh
Potential Energy	-3449.72459290297911	Eh
Kinetic Energy	1722.07051663493030	Eh
Virial Ratio	2.00324235249322

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.402850767	-3.461467284	-0.058616516
y	4.409161027	-3.642242589	0.766918439
z	-20.364604422	16.518546251	-3.846058171
μ [Debye]			9.969475888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.65407627	Eh
Final Single Point Energy	-1727.65407627	Eh
CPCM Dielectric	-0.03269057	Eh
Nuclear Repulsion	2154.80153059	Eh
Zero point vibrational energy	0.27505626	Eh


Total enthalpy	-1727.35894971	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02847674	Eh
Rotational entropy	0.0164475	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06548378	Eh
Final Gibbs free energy	-1727.42443349	Eh

Report data

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