/GSH GSH-H_cc_029_OptFreq

Title:	/GSH GSH-H_cc_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303476
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_029_OptFreq
N	-3.407456	-1.090575	-0.047870
H	-4.272488	-0.601670	0.127690
C	-3.503384	-2.427131	-0.575202
H	-4.322927	-2.472970	-1.293669
C	-3.745166	-3.487656	0.491693
O	-3.652328	-3.310039	1.675046
C	-2.320896	-0.385908	0.337637
C	-0.935828	-1.049529	0.290005
O	-2.409654	0.755340	0.755360
N	-0.010506	0.041970	0.048306
H	-0.879820	-1.770651	-0.526792
C	-0.715439	-1.797338	1.629046
H	-0.427077	0.959183	0.177557
H	-1.633979	-2.310493	1.907913
H	0.051518	-2.562821	1.509218
O	-4.060505	-4.656634	-0.077837
H	-4.208494	-5.306465	0.622877
H	-2.607596	-2.704565	-1.131872
S	-0.150684	-0.768060	3.000014
H	-1.136826	0.136731	2.950977
C	1.316741	0.016040	0.007318
O	1.963086	1.079383	-0.026457
C	2.073571	-1.298467	-0.044225
H	2.754890	-1.199921	-0.892308
H	1.420208	-2.138875	-0.271494
C	2.874939	-1.628932	1.235347
H	3.661671	-2.340430	0.970719
H	2.240250	-2.128133	1.965117
C	3.486181	-0.431906	1.967146
H	2.684606	0.158166	2.418287
N	4.207462	0.478091	1.033155
H	4.911817	-0.020857	0.493032
H	3.427203	0.884091	0.406317
C	4.462094	-0.841288	3.059339
O	5.587213	-0.422406	3.109230
O	3.908552	-1.687354	3.921420
H	4.554493	-1.901275	4.610264
H	4.698835	1.204557	1.552682

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	1.440022
N1	C7	1.351216
N1	H2	1.009024
C3	C5	1.523626
C3	H4	1.090847
C3	H18	1.090544
C5	O16	1.338026
C5	O6	1.200205
C7	C8	1.536579
C7	O9	1.218531
C8	C12	1.549458
C8	N10	1.451210
C8	H11	1.091014
N10	C21	1.328133
N10	H13	1.015636
C12	S19	1.804969
C12	H15	1.090205
C12	H14	1.088490
O16	H17	0.967048
S19	H20	1.339226
C21	C23	1.517688
C21	O22	1.244830
C23	C26	1.545543
C23	H24	1.092315
C23	H25	1.088494
C26	C29	1.530365
C26	H27	1.093254
C26	H28	1.088391
C29	C34	1.520817
C29	N31	1.490195
C29	H30	1.092811
N31	H33	1.080077
N31	H38	1.019367
N31	H32	1.018233
C34	O36	1.328691
C34	O35	1.201601
O36	H37	0.968250

Total SCF energy

	Value	Units
Total Energy	-1406.23540089	Eh
Nuclear Repulsion	1828.05945419	Eh
Electronic Energy	-3234.29485508	Eh
One Electron Energy	-5540.19212321	Eh
Two Electron Energy	2305.89726814	Eh
Potential Energy	-2806.88060320	Eh
Kinetic Energy	1400.64520231	Eh
Virial Ratio	2.00399116
Dispersion correction	-0.081575171	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.16786	-3.70909	2.45877
y	-3.53177	2.38638	-1.14540
z	-6.04920	4.82373	-1.22547
μ [Debye]			7.56555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23540089	Eh
Final Single Point Energy	-1406.32191771
Nuclear Repulsion	1828.05945419	Eh
Zero point vibrational energy	0.31046039	Eh
Dispersion correction	-0.081575171	Eh


Total enthalpy	-1405.98792983	Eh
Final Gibbs free energy	-1406.05391682	Eh

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