/GSH GSH-H_tt_107_OptFreq

Title:	/GSH GSH-H_tt_107_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302372
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_107_OptFreq
N	-1.479696	2.453529	2.208623
H	-2.092110	2.943733	1.581291
C	-1.464214	2.816934	3.611271
H	-0.461343	3.094530	3.931814
C	-1.939429	1.715758	4.547437
O	-1.539458	1.588718	5.667202
C	-0.728925	1.439936	1.759337
C	-0.826037	1.131595	0.253181
O	-0.009278	0.796236	2.521687
N	0.018198	0.009452	-0.070291
H	-0.455893	2.010590	-0.280569
C	-2.264351	0.837908	-0.185713
H	-0.411745	-0.898889	0.024539
H	-2.919126	1.685794	0.008159
H	-2.273176	0.669429	-1.262672
O	-2.895858	0.939560	3.998198
H	-3.176640	0.314291	4.680514
H	-2.118321	3.677849	3.753989
S	-2.953369	-0.661705	0.555003
H	-2.996615	-0.207757	1.815124
C	1.358971	0.109849	0.003600
O	1.929330	1.192280	0.118774
C	2.132234	-1.195786	-0.042094
H	1.494074	-2.028985	0.261658
H	2.416701	-1.374239	-1.082068
C	3.398583	-1.151858	0.814112
H	4.074307	-0.376544	0.445074
H	3.918706	-2.104285	0.718991
C	3.136553	-0.921006	2.306038
H	2.346556	-1.587277	2.660758
N	2.715716	0.485191	2.600774
H	3.265163	0.817699	3.401188
H	2.873193	1.076356	1.773147
C	4.371123	-1.173872	3.169762
O	4.811491	-0.345912	3.923540
O	4.857886	-2.394545	2.995555
H	5.623584	-2.514902	3.575870
H	1.695814	0.561682	2.772399

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	1.449043
N1	C7	1.338987
N1	H2	1.004438
C3	C5	1.521455
C3	H18	1.090596
C3	H4	1.088833
C5	O16	1.348667
C5	O6	1.195822
C7	C8	1.540458
C7	O9	1.230211
C8	C12	1.532197
C8	N10	1.441031
C8	H11	1.092945
N10	C21	1.346555
N10	H13	1.009419
C12	S19	1.808935
C12	H15	1.090093
C12	H14	1.088681
O16	H17	0.967138
S19	H20	1.340091
C21	C23	1.518126
C21	O22	1.228915
C23	C26	1.529267
C23	H25	1.092846
C23	H24	1.092581
C26	C29	1.532252
C26	H27	1.092659
C26	H28	1.089354
C29	C34	1.527784
C29	N31	1.497118
C29	H30	1.092629
N31	H38	1.037066
N31	H33	1.029195
N31	H32	1.026214
C34	O36	1.325643
C34	O35	1.203172
O36	H37	0.968269

Total SCF energy

	Value	Units
Total Energy	-1406.25967907	Eh
Nuclear Repulsion	1848.36313222	Eh
Electronic Energy	-3254.62281128	Eh
One Electron Energy	-5580.46153134	Eh
Two Electron Energy	2325.83872006	Eh
Potential Energy	-2806.93884132	Eh
Kinetic Energy	1400.67916226	Eh
Virial Ratio	2.00398415
Dispersion correction	-0.080342400	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.93888	-1.98733	0.95155
y	0.09175	-0.43579	-0.34404
z	-6.58463	5.72694	-0.85769
μ [Debye]			3.37154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25967907	Eh
Final Single Point Energy	-1406.3453382
Nuclear Repulsion	1848.36313222	Eh
Zero point vibrational energy	0.31103838	Eh
Dispersion correction	-0.080342400	Eh


Total enthalpy	-1406.01006415	Eh
Final Gibbs free energy	-1406.07557424	Eh

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