/GSH GSH-H_tt_215_OptFreq

Title:	/GSH GSH-H_tt_215_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302267
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_215_OptFreq
N	-3.322500	1.678264	-0.482984
H	-3.061312	2.619227	-0.243949
C	-4.710229	1.291714	-0.340141
H	-5.347022	2.148046	-0.563278
C	-5.099980	0.776580	1.038136
O	-6.146879	0.241142	1.259132
C	-2.362530	0.734570	-0.549712
C	-0.916432	1.248445	-0.594059
O	-2.598027	-0.459444	-0.619769
N	-0.096418	0.073982	-0.376742
H	-0.758171	1.965072	0.217016
C	-0.626518	1.955621	-1.932031
H	-0.628260	-0.789237	-0.399549
H	-1.408488	2.688174	-2.127396
H	0.318566	2.489175	-1.858259
O	-4.164286	1.017039	1.977788
H	-4.511014	0.670098	2.810783
H	-4.949263	0.504224	-1.052504
S	-0.436083	0.851071	-3.345002
H	-1.652906	0.293703	-3.304859
C	1.222771	0.060399	-0.387610
O	1.888126	1.117346	-0.467025
C	1.890387	-1.294320	-0.265455
H	2.195958	-1.413153	0.779043
H	1.157697	-2.076374	-0.464949
C	3.093918	-1.505765	-1.194179
H	2.846317	-1.205878	-2.217373
H	3.313470	-2.572904	-1.224947
C	4.392732	-0.823697	-0.753014
H	4.538651	-0.979748	0.318008
N	4.328846	0.650703	-0.976362
H	4.488912	0.869312	-1.958200
H	3.305714	0.968328	-0.701335
C	5.593902	-1.457380	-1.452211
O	5.822231	-2.627115	-1.403416
O	6.337837	-0.549346	-2.108955
H	7.081722	-1.006460	-2.527472
H	5.037888	1.147246	-0.442629

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	1.447625
N1	C7	1.347796
N1	H2	1.005370
C3	C5	1.522142
C3	H4	1.090229
C3	H18	1.088457
C5	O16	1.347698
C5	O6	1.196466
C7	C8	1.535328
C7	O9	1.219031
C8	C12	1.540882
C8	N10	1.448797
C8	H11	1.093821
N10	C21	1.319304
N10	H13	1.014161
C12	S19	1.803547
C12	H14	1.089164
C12	H15	1.087799
O16	H17	0.966679
S19	H20	1.339003
C21	C23	1.515222
C21	O22	1.251456
C23	C26	1.534837
C23	H24	1.094747
C23	H25	1.090065
C26	C29	1.531914
C26	H27	1.094607
C26	H28	1.089924
C29	C34	1.527495
C29	N31	1.492589
C29	H30	1.092123
N31	H33	1.106040
N31	H32	1.018537
N31	H38	1.016940
C34	O36	1.345094
C34	O35	1.192810
O36	H37	0.968233

Total SCF energy

	Value	Units
Total Energy	-1406.24771997	Eh
Nuclear Repulsion	1756.86095423	Eh
Electronic Energy	-3163.10867420	Eh
One Electron Energy	-5398.23005600	Eh
Two Electron Energy	2235.12138181	Eh
Potential Energy	-2806.89928692	Eh
Kinetic Energy	1400.65156696	Eh
Virial Ratio	2.00399539
Dispersion correction	-0.076681044	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.02714	-3.45765	4.56949
y	2.65251	-1.18346	1.46905
z	-0.37717	0.57867	0.20150
μ [Debye]			12.21094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24771997	Eh
Nuclear Repulsion	1756.86095423	Eh
Zero point vibrational energy	0.30903386	Eh
Dispersion correction	-0.076681044	Eh

Report data

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