/GSH GSH-H_tc_235_OptFreq

Title:	/GSH GSH-H_tc_235_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302614
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_235_OptFreq
N	-2.385140	0.797536	2.278477
H	-2.410035	0.669688	3.279174
C	-3.622411	0.563834	1.567502
H	-4.422380	0.513308	2.306501
C	-3.717162	-0.721165	0.762830
O	-4.684494	-1.012319	0.125847
C	-1.145866	1.037510	1.834749
C	-0.757241	1.213276	0.353742
O	-0.218193	1.061969	2.656453
N	0.000110	0.016301	0.013966
H	-0.022010	2.017503	0.382416
C	-1.771497	1.584542	-0.722622
H	-0.471723	-0.868061	0.110973
H	-1.232406	1.642656	-1.667514
H	-2.552040	0.838895	-0.863276
O	-2.611344	-1.506399	0.828245
H	-2.829804	-2.309782	0.334004
H	-3.880306	1.394166	0.913403
S	-2.600795	3.156137	-0.395068
H	-1.510763	3.928219	-0.475263
C	1.353635	0.038883	-0.009449
O	1.993625	1.084206	-0.037066
C	2.057958	-1.297569	0.105291
H	1.355542	-2.091856	0.367348
H	2.491436	-1.546417	-0.865393
C	3.184267	-1.215569	1.141318
H	3.971803	-0.549906	0.780697
H	3.626746	-2.203405	1.263716
C	2.742472	-0.756737	2.538387
H	1.821494	-1.267692	2.830124
N	2.457372	0.719590	2.602792
H	2.892123	1.128472	3.429048
H	2.797916	1.181262	1.752144
C	3.789509	-1.166515	3.575072
O	4.209374	-2.279992	3.655786
O	4.151940	-0.149323	4.378260
H	4.796240	-0.476123	5.022155
H	1.421026	0.908260	2.621338

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	1.446009
N1	C7	1.338014
N1	H2	1.009138
C3	C5	1.519111
C3	H4	1.090240
C3	H18	1.088029
C5	O16	1.357831
C5	O6	1.194257
C7	C8	1.541202
C7	O9	1.239505
C8	C12	1.524832
C8	N10	1.456632
C8	H11	1.090031
N10	C21	1.353916
N10	H13	1.007042
C12	S19	1.806914
C12	H14	1.089411
C12	H15	1.088586
O16	H17	0.968206
S19	H20	1.338175
C21	C23	1.515038
C21	O22	1.225989
C23	C26	1.532530
C23	H24	1.092224
C23	H25	1.091813
C26	C29	1.535419
C26	H27	1.092414
C26	H28	1.089307
C29	C34	1.529353
C29	N31	1.504982
C29	H30	1.092880
N31	H38	1.053543
N31	H33	1.026018
N31	H32	1.019260
C34	O36	1.345789
C34	O35	1.192742
O36	H37	0.967740

Total SCF energy

	Value	Units
Total Energy	-1406.23492724	Eh
Nuclear Repulsion	1845.36784733	Eh
Electronic Energy	-3251.60277457	Eh
One Electron Energy	-5573.89566748	Eh
Two Electron Energy	2322.29289291	Eh
Potential Energy	-2806.88747542	Eh
Kinetic Energy	1400.65254819	Eh
Virial Ratio	2.00398556
Dispersion correction	-0.081194099	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.90961	-4.23189	1.67773
y	-1.36333	0.95341	-0.40992
z	-1.45120	2.85887	1.40766
μ [Debye]			5.66332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23492724	Eh
Final Single Point Energy	-1406.32107325
Nuclear Repulsion	1845.36784733	Eh
Zero point vibrational energy	0.31117336	Eh
Dispersion correction	-0.081194099	Eh


Total enthalpy	-1405.98584096	Eh
Final Gibbs free energy	-1406.05136952	Eh

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