/GSH GSH-H_tt_129_OptFreq

Title:	/GSH GSH-H_tt_129_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302351
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_129_OptFreq
N	-0.276601	2.613592	-2.503931
H	-0.240981	3.389128	-1.854075
C	0.200024	2.788224	-3.858372
H	-0.452843	2.281095	-4.567258
C	1.610158	2.244394	-4.020229
O	2.448598	2.300741	-3.143943
C	-0.247331	1.368289	-1.997883
C	-0.760324	1.120959	-0.562385
O	0.101716	0.406190	-2.668823
N	0.011543	-0.000880	-0.016470
H	-1.755514	0.699331	-0.729004
C	-0.986549	2.290834	0.411321
H	-0.423680	-0.902771	-0.108349
H	-1.958893	2.732411	0.187485
H	-1.058071	1.868808	1.412795
O	1.834158	1.731852	-5.218155
H	2.738812	1.384351	-5.246332
H	0.213183	3.852069	-4.099116
S	0.130146	3.716171	0.433247
H	1.275106	3.033711	0.521681
C	1.353887	0.004783	-0.022873
O	1.998401	1.057818	-0.032407
C	2.064101	-1.327266	-0.140044
H	2.903934	-1.345201	0.557363
H	1.397939	-2.148152	0.126065
C	2.532287	-1.520474	-1.600572
H	1.767947	-1.136185	-2.280682
H	2.635905	-2.587748	-1.796772
C	3.894817	-0.899564	-1.952032
H	4.676726	-1.365132	-1.350330
N	3.947012	0.569471	-1.725079
H	3.501937	1.099427	-2.505747
H	3.379150	0.837062	-0.880204
C	4.182364	-1.140959	-3.430604
O	4.097550	-0.281738	-4.269539
O	4.498298	-2.409150	-3.662025
H	4.634907	-2.534749	-4.612271
H	4.903905	0.900919	-1.636276

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	1.446436
N1	C7	1.344515
N1	H2	1.012441
C3	C5	1.520009
C3	H18	1.090824
C3	H4	1.089006
C5	O16	1.322082
C5	O6	1.214098
C7	C8	1.544341
C7	O9	1.223776
C8	C12	1.538795
C8	N10	1.467080
C8	H11	1.093588
N10	C21	1.342371
N10	H13	1.005618
C12	S19	1.810821
C12	H14	1.091121
C12	H15	1.089115
O16	H17	0.969510
S19	H20	1.335854
C21	C23	1.514096
C21	O22	1.234655
C23	C26	1.545856
C23	H24	1.091796
C23	H25	1.090156
C26	C29	1.538032
C26	H27	1.092906
C26	H28	1.090094
C29	C34	1.525493
C29	N31	1.487379
C29	H30	1.090954
N31	H33	1.052562
N31	H32	1.043258
N31	H38	1.016557
C34	O36	1.327282
C34	O35	1.203855
O36	H37	0.968197

Total SCF energy

	Value	Units
Total Energy	-1406.25285610	Eh
Nuclear Repulsion	1964.46245370	Eh
Electronic Energy	-3370.71530980	Eh
One Electron Energy	-5813.11788000	Eh
Two Electron Energy	2442.40257020	Eh
Potential Energy	-2806.94163841	Eh
Kinetic Energy	1400.68878231	Eh
Virial Ratio	2.00397238
Dispersion correction	-0.083852486	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32230	1.57367	1.25137
y	-5.90390	4.01536	-1.88854
z	4.78288	-4.48598	0.29690
μ [Debye]			5.80770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2528561	Eh
Nuclear Repulsion	1964.4624537	Eh
Zero point vibrational energy	0.31185411	Eh
Dispersion correction	-0.083852486	Eh

Report data

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