/GSH GSH-H_cc_344_OptFreq

Title:	/GSH GSH-H_cc_344_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303167
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_cc_344_OptFreq
N	-2.034972	-1.001055	-1.958554
H	-2.925794	-0.968178	-2.427496
C	-0.860862	-1.246571	-2.748987
H	-1.091047	-1.037861	-3.794804
C	-0.341863	-2.674034	-2.672614
O	-0.849829	-3.579949	-2.077220
C	-2.138355	-1.001442	-0.599751
C	-0.839661	-1.153210	0.212600
O	-3.208061	-0.861830	-0.046029
N	0.015403	0.006517	-0.016098
H	-0.332927	-2.044896	-0.151787
C	-1.152777	-1.344078	1.695299
H	-0.395956	0.924380	0.077125
H	-0.227558	-1.244175	2.266050
H	-1.845483	-0.577543	2.038080
O	0.819999	-2.785435	-3.352373
H	1.113172	-3.703385	-3.272149
H	-0.045887	-0.572110	-2.481079
S	-1.791607	-2.986349	2.081059
H	-2.985110	-2.821651	1.501346
C	1.370919	0.003898	-0.031423
O	2.030182	1.027512	-0.050413
C	2.061366	-1.360183	-0.065737
H	1.735252	-1.972831	0.778376
H	1.770521	-1.894801	-0.971536
C	3.568975	-1.141347	-0.024762
H	3.824441	-0.629660	0.907683
H	3.866326	-0.472491	-0.836229
C	4.363377	-2.445609	-0.105692
H	4.044037	-3.163869	0.649731
N	5.818075	-2.124127	0.170495
H	6.183540	-1.517124	-0.567430
H	5.908785	-1.638517	1.064434
C	4.244189	-3.099714	-1.477899
O	3.308379	-3.760395	-1.806087
O	5.300030	-2.795139	-2.254202
H	5.174892	-3.179199	-3.134585
H	6.403094	-2.960871	0.192062

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	1.436522
N1	C7	1.362730
N1	H2	1.007249
C3	C5	1.520804
C3	H18	1.091264
C3	H4	1.090999
C5	O16	1.350706
C5	O6	1.197166
C7	C8	1.539335
C7	O9	1.212588
C8	C12	1.527373
C8	N10	1.458905
C8	H11	1.088421
N10	C21	1.355605
N10	H13	1.010138
C12	S19	1.803876
C12	H14	1.091681
C12	H15	1.088539
O16	H17	0.966964
S19	H20	1.337027
C21	C23	1.529252
C21	O22	1.217692
C23	C26	1.523960
C23	H24	1.092801
C23	H25	1.091274
C26	C29	1.529289
C26	H27	1.093865
C26	H28	1.092824
C29	C34	1.524799
C29	N31	1.515182
C29	H30	1.090202
N31	H32	1.023011
N31	H33	1.021358
N31	H38	1.021202
C34	O36	1.345441
C34	O35	1.191615
O36	H37	0.968626

Total SCF energy

	Value	Units
Total Energy	-1406.20168245	Eh
Nuclear Repulsion	1847.00905993	Eh
Electronic Energy	-3253.21074239	Eh
One Electron Energy	-5579.09219450	Eh
Two Electron Energy	2325.88145212	Eh
Potential Energy	-2806.80562612	Eh
Kinetic Energy	1400.60394367	Eh
Virial Ratio	2.00399666
Dispersion correction	-0.079119777	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.74620	-5.43461	8.31160
y	2.97871	-3.60950	-0.63079
z	2.58613	-2.99468	-0.40855
μ [Debye]			21.21259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20168245	Eh
Final Single Point Energy	-1406.28551873
Nuclear Repulsion	1847.00905993	Eh
Zero point vibrational energy	0.30971481	Eh
Dispersion correction	-0.079119777	Eh


Total enthalpy	-1405.95069892	Eh
Final Gibbs free energy	-1406.01790928	Eh

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