/GSH GSH-H_tc_346_OptFreq

Title:	/GSH GSH-H_tc_346_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302507
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_346_OptFreq
N	-0.545082	2.251510	2.104274
H	-0.757660	3.106552	2.596223
C	-0.085312	1.119363	2.866461
H	-0.423967	1.223012	3.900133
C	1.435630	1.018235	2.906279
O	2.032222	-0.023466	3.067277
C	-0.637667	2.402181	0.731720
C	-0.819814	1.193074	-0.199920
O	-0.731402	3.506039	0.255365
N	0.014465	0.015465	0.032618
H	-0.603828	1.600244	-1.188645
C	-2.280903	0.730045	-0.139497
H	-0.446580	-0.879149	-0.008244
H	-2.416504	-0.057450	-0.882734
H	-2.493835	0.321620	0.851219
O	2.118246	2.150732	2.752293
H	1.527219	2.860827	2.462408
H	-0.473267	0.173858	2.499096
S	-3.409238	2.100486	-0.506536
H	-4.505029	1.333321	-0.533683
C	1.357828	0.028904	-0.031806
O	1.985945	1.087522	-0.078750
C	2.032072	-1.333896	0.002421
H	1.888071	-1.754035	1.002576
H	1.503456	-1.992694	-0.689861
C	3.513178	-1.302511	-0.378771
H	3.671052	-0.613465	-1.211934
H	3.816854	-2.289772	-0.724559
C	4.469295	-0.947553	0.760996
H	4.353777	-1.664682	1.576945
N	4.186323	0.411106	1.328150
H	3.549748	0.928567	0.683721
H	3.652737	0.322265	2.207663
C	5.915655	-1.072660	0.285834
O	6.313049	-2.019886	-0.320170
O	6.669285	-0.017936	0.647776
H	7.575736	-0.163104	0.341247
H	5.047126	0.931456	1.490217

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.440165
N1	C7	1.383900
N1	H2	1.009109
C3	C5	1.524820
C3	H4	1.092661
C3	H18	1.086023
C5	O16	1.331250
C5	O6	1.211191
C7	C8	1.537228
C7	O9	1.205903
C8	C12	1.533893
C8	N10	1.461800
C8	H11	1.090878
N10	C21	1.344974
N10	H13	1.007257
C12	S19	1.812723
C12	H15	1.092552
C12	H14	1.091301
O16	H17	0.968288
S19	H20	1.337923
C21	C23	1.520855
C21	O22	1.231831
C23	C26	1.529695
C23	H24	1.094332
C23	H25	1.092110
C26	C29	1.529452
C26	H27	1.092643
C26	H28	1.089253
C29	C34	1.527543
C29	N31	1.499230
C29	H30	1.092424
N31	H32	1.043208
N31	H33	1.032545
N31	H38	1.018829
C34	O36	1.345884
C34	O35	1.192644
O36	H37	0.967826

Total SCF energy

	Value	Units
Total Energy	-1406.22937437	Eh
Nuclear Repulsion	1870.95806339	Eh
Electronic Energy	-3277.18743776	Eh
One Electron Energy	-5624.85691757	Eh
Two Electron Energy	2347.66947981	Eh
Potential Energy	-2806.86366323	Eh
Kinetic Energy	1400.63428886	Eh
Virial Ratio	2.00399468
Dispersion correction	-0.082767166	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84832	2.18902	1.34071
y	-8.09029	6.47324	-1.61705
z	0.97436	0.27220	1.24655
μ [Debye]			6.20857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22937437	Eh
Final Single Point Energy	-1406.31733458
Nuclear Repulsion	1870.95806339	Eh
Zero point vibrational energy	0.3102551	Eh
Dispersion correction	-0.082767166	Eh


Total enthalpy	-1405.98290352	Eh
Final Gibbs free energy	-1406.04849662	Eh

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