/GSH GSH-H_ct_152_OptFreq

Title:	/GSH GSH-H_ct_152_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302981
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_ct_152_OptFreq
N	-0.677461	-2.274265	1.602684
H	-0.520372	-1.374985	2.025155
C	-0.631587	-3.477356	2.418396
H	-1.321740	-4.214110	2.015114
C	0.772175	-4.061717	2.381034
O	1.079833	-5.050863	1.753195
C	-0.836924	-2.358581	0.260513
C	-0.907130	-1.023732	-0.493844
O	-0.977243	-3.417296	-0.322497
N	0.021446	-0.003042	-0.026463
H	-1.897507	-0.633009	-0.234888
C	-0.960687	-1.215682	-2.015501
H	-0.319145	0.944189	-0.114477
H	-1.898905	-1.699112	-2.280434
H	-0.950374	-0.233923	-2.489099
O	1.640525	-3.318829	3.061552
H	2.539165	-3.660824	2.912848
H	-0.901497	-3.224374	3.442533
S	0.336138	-2.168692	-2.858982
H	-0.075826	-3.370443	-2.436981
C	1.400344	-0.023979	-0.054128
O	2.036111	1.004092	-0.124096
C	2.089830	-1.359968	0.125864
H	2.063568	-1.586555	1.193300
H	1.521904	-2.146808	-0.369479
C	3.543611	-1.315611	-0.357972
H	4.195361	-0.948420	0.431852
H	3.653980	-0.619500	-1.192660
C	4.032090	-2.702848	-0.777740
H	5.116085	-2.732385	-0.887360
N	3.429556	-3.048619	-2.118001
H	2.444523	-2.713734	-2.181563
H	3.948894	-2.600445	-2.871798
C	3.605338	-3.728047	0.268140
O	3.951240	-3.616497	1.413252
O	2.784710	-4.646269	-0.219870
H	2.305806	-5.092875	0.523614
H	3.417662	-4.058125	-2.270029

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	1.454276
N1	C7	1.354238
N1	H2	1.005914
C3	C5	1.520994
C3	H18	1.088902
C3	H4	1.087085
C5	O16	1.330045
C5	O6	1.211299
C7	C8	1.534863
C7	O9	1.216745
C8	C12	1.534651
C8	N10	1.456882
C8	H11	1.095705
N10	C21	1.379334
N10	H13	1.010443
C12	S19	1.816987
C12	H15	1.090070
C12	H14	1.088185
O16	H17	0.972948
S19	H20	1.338658
C21	C23	1.514151
C21	O22	1.210795
C23	C26	1.532822
C23	H24	1.091536
C23	H25	1.089505
C26	C29	1.529459
C26	H28	1.092454
C26	H27	1.087855
C29	C34	1.525456
C29	N31	1.509604
C29	H30	1.089924
N31	H32	1.042343
N31	H38	1.020959
N31	H33	1.019206
C34	O36	1.324657
C34	O35	1.201405
O36	H37	0.990744

Total SCF energy

	Value	Units
Total Energy	-1406.22078300	Eh
Nuclear Repulsion	1989.63263187	Eh
Electronic Energy	-3395.85341487	Eh
One Electron Energy	-5861.81560082	Eh
Two Electron Energy	2465.96218596	Eh
Potential Energy	-2806.86695551	Eh
Kinetic Energy	1400.64617251	Eh
Virial Ratio	2.00398003
Dispersion correction	-0.086612782	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76094	0.27480	1.03573
y	3.22148	-3.32236	-0.10089
z	-4.65582	2.90488	-1.75094
μ [Debye]			5.17723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.220783	Eh
Final Single Point Energy	-1406.31505504
Nuclear Repulsion	1989.63263187	Eh
Zero point vibrational energy	0.3116302	Eh
Dispersion correction	-0.086612782	Eh


Total enthalpy	-1405.97915528	Eh
Final Gibbs free energy	-1406.04293863	Eh

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