/GSH GSH-H_tt_166_OptFreq

Title:	/GSH GSH-H_tt_166_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302316
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_166_OptFreq
N	0.164186	2.457108	1.839499
H	1.014046	2.417277	1.297440
C	0.172589	2.999321	3.174978
H	-0.738595	3.568843	3.357180
C	1.366606	3.880602	3.422185
O	2.407747	3.868187	2.796038
C	-0.938580	1.806852	1.399295
C	-0.801212	1.179417	0.000498
O	-1.961612	1.728429	2.053787
N	0.026135	-0.018367	0.054109
H	-0.292154	1.897845	-0.646026
C	-2.166766	0.841875	-0.598681
H	-0.478896	-0.887539	0.167234
H	-2.052664	0.657614	-1.667337
H	-2.838236	1.687712	-0.469565
O	1.170281	4.687904	4.455684
H	1.973734	5.206160	4.602447
H	0.204694	2.208613	3.934603
S	-2.938414	-0.654188	0.066624
H	-3.146972	-0.169011	1.296024
C	1.358250	0.009016	-0.024719
O	2.007077	1.054879	-0.095476
C	2.080588	-1.326730	-0.057149
H	1.387926	-2.164032	0.030151
H	2.544937	-1.388146	-1.044635
C	3.159248	-1.462429	1.027953
H	3.769328	-2.336805	0.780035
H	2.692005	-1.642396	1.998747
C	4.055231	-0.239220	1.155470
H	4.381527	0.165410	0.200304
N	5.322605	-0.622889	1.913334
H	5.085281	-0.993896	2.836287
H	5.855008	-1.333994	1.411354
C	3.432883	0.878944	2.004332
O	2.586017	0.653395	2.828943
O	4.035746	2.029854	1.782870
H	3.520397	2.756170	2.217523
H	5.917459	0.199110	2.042260

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	1.441378
N1	C7	1.353774
N1	H2	1.008800
C3	C5	1.504475
C3	H18	1.096941
C3	H4	1.089867
C5	O16	1.326047
C5	O6	1.214985
C7	C8	1.539213
C7	O9	1.217006
C8	C12	1.528950
C8	N10	1.456730
C8	H11	1.092370
N10	C21	1.334726
N10	H13	1.011590
C12	S19	1.810049
C12	H14	1.090411
C12	H15	1.087650
O16	H17	0.967298
S19	H20	1.338027
C21	C23	1.518895
C21	O22	1.232807
C23	C26	1.536023
C23	H25	1.092941
C23	H24	1.090173
C26	C29	1.521607
C26	H27	1.094621
C26	H28	1.092312
C29	C34	1.535635
C29	N31	1.525712
C29	H30	1.087445
N31	H38	1.022817
N31	H32	1.022649
N31	H33	1.020347
C34	O36	1.317984
C34	O35	1.203344
O36	H37	0.990981

Total SCF energy

	Value	Units
Total Energy	-1406.23312407	Eh
Nuclear Repulsion	1896.14218724	Eh
Electronic Energy	-3302.37531131	Eh
One Electron Energy	-5678.06689669	Eh
Two Electron Energy	2375.69158538	Eh
Potential Energy	-2806.87921823	Eh
Kinetic Energy	1400.64609416	Eh
Virial Ratio	2.00398889
Dispersion correction	-0.080907216	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.86062	-3.75247	6.10816
y	-9.32000	6.98945	-2.33055
z	-2.87277	3.36587	0.49310
μ [Debye]			16.66462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23312407	Eh
Nuclear Repulsion	1896.14218724	Eh
Zero point vibrational energy	0.31111527	Eh
Dispersion correction	-0.080907216	Eh

Report data

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