/GSH GSH-H_tc_200_OptFreq

Title:	/GSH GSH-H_tc_200_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302648
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_200_OptFreq
N	0.288616	2.992949	1.845993
H	0.632190	3.149917	2.783614
C	0.800154	3.898165	0.850212
H	0.407383	3.675231	-0.138775
C	2.318972	3.879617	0.758710
O	3.061560	3.199864	1.423906
C	-0.063277	1.687830	1.666211
C	-0.670658	1.236485	0.324472
O	0.025189	0.883234	2.575193
N	-0.012516	-0.003972	-0.054882
H	-0.508135	1.972688	-0.458955
C	-2.185489	1.023985	0.467258
H	-0.495568	-0.849971	0.223358
H	-2.626492	1.897537	0.946414
H	-2.623634	0.940442	-0.527985
O	2.743173	4.755270	-0.157336
H	3.708967	4.769455	-0.140362
H	0.498454	4.923335	1.077792
S	-2.686850	-0.488370	1.321681
H	-2.093245	-0.220042	2.490826
C	1.318420	0.012898	-0.132366
O	1.921581	1.091860	-0.242185
C	2.060477	-1.283622	0.086745
H	2.112417	-1.372904	1.179194
H	1.454473	-2.128140	-0.243567
C	3.461279	-1.415406	-0.532184
H	3.375292	-1.699723	-1.580801
H	3.965722	-2.240121	-0.025691
C	4.391938	-0.197264	-0.526959
H	5.425218	-0.544908	-0.605491
N	4.293556	0.625701	0.720937
H	3.334684	1.048427	0.701275
H	4.427104	0.072110	1.564084
C	4.164495	0.709322	-1.738232
O	3.729707	0.325261	-2.779837
O	4.608512	1.959224	-1.506502
H	4.491330	2.468322	-2.320607
H	4.955630	1.400593	0.721012

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	1.439676
N1	C7	1.363630
N1	H2	1.010849
C3	C5	1.521685
C3	H18	1.092607
C3	H4	1.087228
C5	O16	1.336359
C5	O6	1.206643
C7	C8	1.540418
C7	O9	1.217148
C8	C12	1.536313
C8	N10	1.454577
C8	H11	1.087275
N10	C21	1.333296
N10	H13	1.013149
C12	S19	1.807932
C12	H15	1.090623
C12	H14	1.089572
O16	H17	0.966047
S19	H20	1.338382
C21	C23	1.509842
C21	O22	1.240976
C23	C26	1.537103
C23	H24	1.097321
C23	H25	1.090668
C26	C29	1.532979
C26	H28	1.091399
C26	H27	1.089875
C29	C34	1.529971
C29	N31	1.498064
C29	H30	1.093019
N31	H32	1.048103
N31	H38	1.019215
N31	H33	1.017445
C34	O36	1.346516
C34	O35	1.192260
O36	H37	0.967305

Total SCF energy

	Value	Units
Total Energy	-1406.23620725	Eh
Nuclear Repulsion	1929.37010355	Eh
Electronic Energy	-3335.60631079	Eh
One Electron Energy	-5742.81950675	Eh
Two Electron Energy	2407.21319596	Eh
Potential Energy	-2806.89429618	Eh
Kinetic Energy	1400.65808894	Eh
Virial Ratio	2.00398250
Dispersion correction	-0.082748782	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.96132	-0.95244	3.00888
y	-3.53556	3.61382	0.07826
z	0.47729	-0.56166	-0.08436
μ [Debye]			7.65355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23620725	Eh
Final Single Point Energy	-1406.32485739
Nuclear Repulsion	1929.37010355	Eh
Zero point vibrational energy	0.31087721	Eh
Dispersion correction	-0.082748782	Eh


Total enthalpy	-1405.99000434	Eh
Final Gibbs free energy	-1406.05526139	Eh

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