/GSH GSH-H_cc_105_OptFreq

Title:	/GSH GSH-H_cc_105_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303400
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_105_OptFreq
N	-1.016946	-1.190599	2.645134
H	-0.726042	-1.686411	3.474168
C	-1.171815	0.248933	2.774595
H	-1.375995	0.464977	3.825321
C	-2.339230	0.809615	1.967062
O	-2.241802	1.807066	1.309681
C	-0.649372	-1.850528	1.501752
C	-0.881293	-1.134856	0.156088
O	-0.180122	-2.970755	1.554644
N	0.023732	0.002916	-0.012298
H	-1.881159	-0.703666	0.175534
C	-0.873132	-2.128745	-1.003122
H	-0.402944	0.920316	-0.022025
H	-0.931916	-1.569408	-1.937180
H	0.028183	-2.734728	-1.014921
O	-3.485227	0.119185	2.032440
H	-3.359742	-0.697355	2.531385
H	-0.276562	0.798427	2.486265
S	-2.313935	-3.218631	-0.969364
H	-1.855130	-4.036950	-0.016865
C	1.374144	0.030911	-0.061350
O	1.984718	1.092119	-0.108890
C	2.134330	-1.288365	-0.071319
H	1.706676	-2.003075	0.629977
H	2.027333	-1.728742	-1.064532
C	3.623653	-1.069111	0.184451
H	4.038835	-0.476765	-0.634596
H	4.131648	-2.038426	0.204851
C	3.908029	-0.305396	1.481454
H	3.452132	0.681566	1.417471
N	5.402961	-0.108934	1.602269
H	5.876347	-1.007555	1.717483
H	5.758885	0.346855	0.760222
C	3.377296	-1.022878	2.709793
O	2.230283	-0.985053	3.037448
O	4.345661	-1.714165	3.339678
H	3.961558	-2.194175	4.088027
H	5.646516	0.469428	2.407507

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	1.453615
N1	C7	1.370379
N1	H2	1.008837
C3	C5	1.526215
C3	H4	1.091966
C3	H18	1.089291
C5	O16	1.339506
C5	O6	1.198562
C7	C8	1.541683
C7	O9	1.215690
C8	C12	1.526974
C8	N10	1.463540
C8	H11	1.089052
N10	C21	1.351593
N10	H13	1.011815
C12	S19	1.806905
C12	H14	1.090311
C12	H15	1.086151
O16	H17	0.965106
S19	H20	1.336938
C21	C23	1.522653
C21	O22	1.225244
C23	C26	1.526949
C23	H25	1.091720
C23	H24	1.088813
C26	C29	1.531779
C26	H28	1.094553
C26	H27	1.092743
C29	C34	1.518313
C29	N31	1.512619
C29	H30	1.089050
N31	H32	1.022198
N31	H33	1.021503
N31	H38	1.020897
C34	O36	1.346241
C34	O35	1.193494
O36	H37	0.968489

Total SCF energy

	Value	Units
Total Energy	-1406.19952784	Eh
Nuclear Repulsion	1886.47875009	Eh
Electronic Energy	-3292.67827793	Eh
One Electron Energy	-5657.70166670	Eh
Two Electron Energy	2365.02338876	Eh
Potential Energy	-2806.80760905	Eh
Kinetic Energy	1400.60808121	Eh
Virial Ratio	2.00399216
Dispersion correction	-0.082528118	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.64994	-8.13565	7.51429
y	-1.02654	0.88854	-0.13800
z	-0.73848	2.94834	2.20985
μ [Debye]			19.91171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19952784	Eh
Final Single Point Energy	-1406.28696765
Nuclear Repulsion	1886.47875009	Eh
Zero point vibrational energy	0.31099361	Eh
Dispersion correction	-0.082528118	Eh


Total enthalpy	-1405.95113424	Eh
Final Gibbs free energy	-1406.01760209	Eh

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