/GSH GSH-H_tt_238_OptFreq

Title:	/GSH GSH-H_tt_238_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302246
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_tt_238_OptFreq
N	-1.848603	2.949890	-1.268290
H	-2.214766	3.280556	-0.385033
C	-1.957875	3.787161	-2.443300
H	-2.159687	3.185775	-3.327361
C	-0.715103	4.615759	-2.735031
O	-0.474079	5.087410	-3.808705
C	-0.994951	1.923135	-1.251220
C	-0.832001	1.224686	0.110651
O	-0.412895	1.578162	-2.281417
N	-0.032949	0.015877	0.030488
H	-1.830252	0.900081	0.411822
C	-0.301478	2.191335	1.193413
H	-0.519609	-0.848627	-0.132240
H	0.141645	1.606481	1.996437
H	0.478924	2.831734	0.788995
O	0.060315	4.793359	-1.646766
H	0.795374	5.360499	-1.914649
H	-2.790213	4.478017	-2.305164
S	-1.547434	3.304075	1.887098
H	-2.278338	2.373008	2.513472
C	1.321574	-0.004995	-0.021912
O	2.010356	0.998409	-0.052729
C	1.965524	-1.395077	0.010643
H	2.329239	-1.529568	1.031610
H	1.246938	-2.188934	-0.190830
C	3.166950	-1.458256	-0.934517
H	3.846241	-2.256088	-0.631132
H	3.691672	-0.504026	-0.826773
C	2.796850	-1.663345	-2.419272
H	2.807347	-2.712638	-2.706480
N	3.815836	-0.932789	-3.264065
H	3.573182	0.065051	-3.215550
H	4.765705	-1.075540	-2.921500
C	1.423229	-1.064540	-2.719499
O	0.421728	-1.702650	-2.548394
O	1.526548	0.205080	-3.056503
H	0.682998	0.726037	-2.795913
H	3.774312	-1.212499	-4.244477

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	1.446932
N1	C7	1.335380
N1	H2	1.011711
C3	C5	1.521895
C3	H18	1.090482
C3	H4	1.088098
C5	O16	1.348012
C5	O6	1.197215
C7	C8	1.539180
C7	O9	1.232518
C8	C12	1.545393
C8	N10	1.451251
C8	H11	1.092052
N10	C21	1.355697
N10	H13	1.005329
C12	S19	1.808811
C12	H14	1.087777
C12	H15	1.087516
O16	H17	0.966292
S19	H20	1.339198
C21	C23	1.532338
C21	O22	1.217452
C23	C26	1.529949
C23	H24	1.092131
C23	H25	1.089572
C26	C29	1.543869
C26	H28	1.094302
C26	H27	1.090878
C29	C34	1.528247
C29	N31	1.511860
C29	H30	1.087940
N31	H32	1.028066
N31	H38	1.020377
N31	H33	1.019794
C34	O36	1.317642
C34	O35	1.199777
O36	H37	1.025124

Total SCF energy

	Value	Units
Total Energy	-1406.22899410	Eh
Nuclear Repulsion	1891.40682686	Eh
Electronic Energy	-3297.63582096	Eh
One Electron Energy	-5668.14670192	Eh
Two Electron Energy	2370.51088096	Eh
Potential Energy	-2806.85577641	Eh
Kinetic Energy	1400.62678231	Eh
Virial Ratio	2.00399979
Dispersion correction	-0.081331606	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.12724	-5.66968	3.45756
y	-11.33781	7.81194	-3.52588
z	2.41767	-3.03626	-0.61859
μ [Debye]			12.65019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2289941	Eh
Final Single Point Energy	-1406.31563045
Nuclear Repulsion	1891.40682686	Eh
Zero point vibrational energy	0.31018797	Eh
Dispersion correction	-0.081331606	Eh


Total enthalpy	-1405.98228025	Eh
Final Gibbs free energy	-1406.04766883	Eh

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