/GSH GSH-H_tt_182_OptFreq

Title:	/GSH GSH-H_tt_182_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302300
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_182_OptFreq
N	0.469805	2.830642	1.819548
H	0.644538	3.319479	0.957650
C	1.328380	3.142171	2.956273
H	1.647552	4.178358	2.891273
C	2.566217	2.242469	2.898247
O	3.649324	2.612696	2.525941
C	-0.163449	1.649767	1.748050
C	-0.701180	1.213097	0.379513
O	-0.246269	0.880916	2.704560
N	0.025265	-0.012241	0.031401
H	-0.501823	1.974080	-0.374904
C	-2.196532	0.929872	0.449053
H	-0.454406	-0.887152	0.168755
H	-2.548108	0.594158	-0.527180
H	-2.398865	0.144976	1.178256
O	2.361785	0.953570	3.211054
H	1.402483	0.793969	3.349405
H	0.776645	2.986323	3.883486
S	-3.146292	2.409110	0.860483
H	-2.949397	2.354936	2.183033
C	1.367975	-0.013841	0.025604
O	2.001045	1.047683	0.012931
C	2.066433	-1.345625	0.187901
H	2.163096	-1.462915	1.274425
H	1.419579	-2.160643	-0.139601
C	3.433913	-1.520302	-0.492291
H	3.293974	-1.704042	-1.557463
H	3.885699	-2.421557	-0.074586
C	4.453347	-0.378711	-0.409389
H	5.458631	-0.793565	-0.514939
N	4.407482	0.365182	0.886470
H	3.484006	0.842999	0.901824
H	4.486159	-0.233607	1.705818
C	4.292977	0.627945	-1.553157
O	3.804097	0.361668	-2.608460
O	4.846757	1.806553	-1.229895
H	4.766173	2.406661	-1.984000
H	5.115307	1.097005	0.945970

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	1.458199
N1	C7	1.341860
N1	H2	1.006162
C3	C5	1.531363
C3	H18	1.090149
C3	H4	1.086176
C5	O16	1.341977
C5	O6	1.203661
C7	C8	1.533861
C7	O9	1.230001
C8	C12	1.523525
C8	N10	1.466410
C8	H11	1.089946
N10	C21	1.342723
N10	H13	1.007184
C12	S19	1.805399
C12	H14	1.090569
C12	H15	1.090292
O16	H17	0.982280
S19	H20	1.338223
C21	C23	1.512558
C21	O22	1.236031
C23	C26	1.537262
C23	H24	1.097103
C23	H25	1.090840
C26	C29	1.532758
C26	H28	1.091260
C26	H27	1.089924
C29	C34	1.532084
C29	N31	1.494902
C29	H30	1.092630
N31	H32	1.039881
N31	H38	1.019863
N31	H33	1.017875
C34	O36	1.341748
C34	O35	1.193135
O36	H37	0.967108

Total SCF energy

	Value	Units
Total Energy	-1406.24290702	Eh
Nuclear Repulsion	1924.35009267	Eh
Electronic Energy	-3330.59299969	Eh
One Electron Energy	-5731.96111985	Eh
Two Electron Energy	2401.36812016	Eh
Potential Energy	-2806.90101755	Eh
Kinetic Energy	1400.65811053	Eh
Virial Ratio	2.00398727
Dispersion correction	-0.083680320	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.02190	-1.15075	1.87115
y	-7.97715	6.57699	-1.40016
z	0.87153	-0.99210	-0.12058
μ [Debye]			5.94813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24290702	Eh
Nuclear Repulsion	1924.35009267	Eh
Zero point vibrational energy	0.31142582	Eh
Dispersion correction	-0.083680320	Eh

Report data

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