/GSH GSH-H_tc_008_OptFreq

Title:	/GSH GSH-H_tc_008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302833
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_tc_008_OptFreq
N	-3.219816	1.523055	0.177818
H	-4.164941	1.181352	0.081718
C	-3.037299	2.785437	0.871503
H	-2.679412	2.639583	1.895833
C	-4.319080	3.592680	0.985478
O	-4.329987	4.734560	1.339519
C	-2.256402	0.666611	-0.204952
C	-0.802108	1.141092	-0.126065
O	-2.498420	-0.438867	-0.670483
N	0.004522	-0.051310	-0.017645
H	-0.634667	1.778955	0.743844
C	-0.481273	1.980379	-1.380141
H	-0.498449	-0.913533	-0.168890
H	-1.235656	2.754626	-1.512321
H	0.486998	2.459851	-1.256230
O	-5.416787	2.880211	0.677997
H	-6.186928	3.452454	0.798497
H	-2.322025	3.430636	0.362063
S	-0.366566	1.033282	-2.919576
H	-1.434908	0.243215	-2.736591
C	1.350510	-0.015319	0.004711
O	1.989047	1.026403	0.043106
C	2.043194	-1.369126	-0.061805
H	2.213542	-1.714539	0.960120
H	1.383072	-2.111225	-0.521057
C	3.392036	-1.283795	-0.782018
H	3.781334	-2.291702	-0.950873
H	4.112849	-0.759623	-0.156940
C	3.330964	-0.515378	-2.101421
H	3.142776	0.538091	-1.888843
N	2.219251	-0.986798	-2.994238
H	1.980602	-1.960483	-2.813192
H	1.359553	-0.402439	-2.892078
C	4.596608	-0.616061	-2.942471
O	4.562014	-0.896620	-4.114357
O	5.683920	-0.341274	-2.242888
H	6.457861	-0.385208	-2.823662
H	2.571737	-0.933247	-3.960883

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	1.451937
N1	C7	1.344684
N1	H2	1.009583
C3	C5	1.519077
C3	H4	1.094810
C3	H18	1.089692
C5	O16	1.344291
C5	O6	1.195556
C7	C8	1.531772
C7	O9	1.223672
C8	C12	1.542739
C8	N10	1.443686
C8	H11	1.091626
N10	C21	1.346655
N10	H13	1.009596
C12	S19	1.811080
C12	H14	1.089047
C12	H15	1.087564
O16	H17	0.967005
S19	H20	1.341284
C21	C23	1.522179
C21	O22	1.222452
C23	C26	1.531458
C23	H25	1.094251
C23	H24	1.092089
C26	C29	1.528077
C26	H27	1.093591
C26	H28	1.088600
C29	C34	1.522943
C29	N31	1.501754
C29	H30	1.091055
N31	H33	1.044506
N31	H38	1.030299
N31	H32	1.018721
C34	O36	1.321806
C34	O35	1.205499
O36	H37	0.968614

Total SCF energy

	Value	Units
Total Energy	-1406.23482014	Eh
Nuclear Repulsion	1787.06698429	Eh
Electronic Energy	-3193.30180443	Eh
One Electron Energy	-5457.85819929	Eh
Two Electron Energy	2264.55639486	Eh
Potential Energy	-2806.87429106	Eh
Kinetic Energy	1400.63947093	Eh
Virial Ratio	2.00399485
Dispersion correction	-0.080076035	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.26168	-4.26805	1.99363
y	-6.27286	4.07990	-2.19296
z	0.62804	-1.71351	-1.08546
μ [Debye]			8.02253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23482014	Eh
Nuclear Repulsion	1787.06698429	Eh
Zero point vibrational energy	0.31043363	Eh
Dispersion correction	-0.080076035	Eh

Report data

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