/GSH GSH-H_tc_010_OptFreq

Title:	/GSH GSH-H_tc_010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302831
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_010_OptFreq
N	-2.759433	0.033459	-1.053939
H	-3.755540	0.166261	-1.173502
C	-2.068050	-0.462474	-2.233908
H	-2.677958	-0.318809	-3.127932
C	-1.738480	-1.938538	-2.128548
O	-1.084598	-2.529871	-2.964089
C	-2.301039	1.015582	-0.163845
C	-0.815129	1.198249	0.179060
O	-3.107211	1.715760	0.393603
N	-0.025041	-0.010148	-0.035567
H	-0.838377	1.443269	1.245359
C	-0.286833	2.461976	-0.525569
H	-0.500379	-0.870365	0.179451
H	-1.065113	3.221086	-0.448683
H	0.592902	2.827717	-0.008873
O	-2.154058	-2.555105	-1.029332
H	-2.668691	-1.906656	-0.512444
H	-1.136670	0.077778	-2.409139
S	0.110998	2.292193	-2.278573
H	1.360810	1.848957	-2.104988
C	1.345426	-0.046444	0.078531
O	2.031187	0.942062	0.205573
C	1.982236	-1.434777	-0.023648
H	3.005763	-1.263931	-0.356585
H	2.041877	-1.864222	0.978535
C	1.215078	-2.338047	-0.984138
H	0.941425	-1.748135	-1.858804
H	0.288473	-2.687293	-0.522432
C	1.934297	-3.576566	-1.520884
H	2.832785	-3.299438	-2.072311
N	0.984632	-4.288893	-2.449146
H	0.689861	-5.148528	-1.962121
H	0.140271	-3.706621	-2.667639
C	2.290862	-4.597176	-0.443312
O	1.688729	-5.633158	-0.324842
O	3.298535	-4.192961	0.312299
H	3.486852	-4.865375	0.984264
H	1.428756	-4.559483	-3.324190

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	1.454746
N1	C7	1.402483
N1	H2	1.012008
C3	C5	1.516075
C3	H4	1.091745
C3	H18	1.090893
C5	O16	1.327078
C5	O6	1.214646
C7	C8	1.535864
C7	O9	1.204538
C8	C12	1.540326
C8	N10	1.459633
C8	H11	1.094335
N10	C21	1.375687
N10	H13	1.006058
C12	S19	1.805580
C12	H14	1.089899
C12	H15	1.083824
O16	H17	0.975964
S19	H20	1.337393
C21	C23	1.530829
C21	O22	1.209774
C23	C26	1.525441
C23	H25	1.091948
C23	H24	1.089790
C26	C29	1.529478
C26	H28	1.092585
C26	H27	1.089919
C29	C34	1.526416
C29	N31	1.506965
C29	H30	1.090024
N31	H33	1.048678
N31	H32	1.031046
N31	H38	1.017923
C34	O36	1.322778
C34	O35	1.204100
O36	H37	0.969093

Total SCF energy

	Value	Units
Total Energy	-1406.21215856	Eh
Nuclear Repulsion	1890.25269604	Eh
Electronic Energy	-3296.46485459	Eh
One Electron Energy	-5663.18936883	Eh
Two Electron Energy	2366.72451423	Eh
Potential Energy	-2806.84920101	Eh
Kinetic Energy	1400.63704246	Eh
Virial Ratio	2.00398041
Dispersion correction	-0.083187473	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.24456	-2.14602	1.09854
y	-3.81634	-0.24939	-4.06573
z	-2.04172	0.89524	-1.14648
μ [Debye]			11.09440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21215856	Eh
Nuclear Repulsion	1890.25269604	Eh
Zero point vibrational energy	0.31130234	Eh
Dispersion correction	-0.083187473	Eh

Report data

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