/GSH GSH-H_tt_286_OptFreq

Title:	/GSH GSH-H_tt_286_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302202
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_286_OptFreq
N	-1.185595	0.668439	-2.888416
H	-2.043670	0.228061	-2.606699
C	-0.860475	0.741411	-4.305407
H	-1.709105	0.377175	-4.880733
C	0.367674	-0.110606	-4.597209
O	1.496074	0.325190	-4.652126
C	-0.435526	1.341018	-1.981823
C	-0.800907	1.133894	-0.503773
O	0.549072	1.980453	-2.314620
N	0.024514	0.008786	-0.032053
H	-1.837539	0.803511	-0.422892
C	-0.642346	2.420255	0.294928
H	-0.416478	-0.895352	-0.048322
H	-0.880774	2.227428	1.340691
H	0.375354	2.790593	0.236681
O	0.084576	-1.403782	-4.730055
H	0.914103	-1.892487	-4.863094
H	-0.629598	1.769162	-4.580885
S	-1.804869	3.672303	-0.298130
H	-1.043004	4.122831	-1.300901
C	1.378273	0.015909	-0.005658
O	2.048407	1.042793	0.032391
C	2.043442	-1.329493	-0.200707
H	2.991194	-1.335996	0.338084
H	1.426062	-2.140441	0.188925
C	2.254286	-1.555248	-1.710018
H	1.322507	-1.372135	-2.251290
H	2.494912	-2.604378	-1.880304
C	3.388744	-0.766551	-2.359338
H	4.314242	-0.918963	-1.797828
N	3.164128	0.716284	-2.395222
H	2.363485	0.962975	-2.997126
H	2.940581	1.060322	-1.436511
C	3.639896	-1.257130	-3.789432
O	3.115871	-2.218809	-4.276857
O	4.544458	-0.484611	-4.393637
H	4.675311	-0.795067	-5.300816
H	3.985388	1.189951	-2.767241

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	1.455641
N1	C7	1.355314
N1	H2	1.004784
C3	C5	1.522968
C3	H18	1.088790
C3	H4	1.088044
C5	O16	1.330450
C5	O6	1.210876
C7	C8	1.536566
C7	O9	1.220272
C8	C12	1.522429
C8	N10	1.472993
C8	H11	1.091009
N10	C21	1.354035
N10	H13	1.006084
C12	S19	1.808536
C12	H14	1.089794
C12	H15	1.084553
O16	H17	0.971930
S19	H20	1.337521
C21	C23	1.513473
C21	O22	1.226792
C23	C26	1.540597
C23	H25	1.091150
C23	H24	1.090216
C26	C29	1.526648
C26	H27	1.093031
C26	H28	1.089758
C29	C34	1.532617
C29	N31	1.500180
C29	H30	1.093192
N31	H33	1.042815
N31	H32	1.031588
N31	H38	1.018443
C34	O36	1.334197
C34	O35	1.198754
O36	H37	0.967719

Total SCF energy

	Value	Units
Total Energy	-1406.24176829	Eh
Nuclear Repulsion	1958.72634854	Eh
Electronic Energy	-3364.96811682	Eh
One Electron Energy	-5800.76913973	Eh
Two Electron Energy	2435.80102291	Eh
Potential Energy	-2806.90712596	Eh
Kinetic Energy	1400.66535767	Eh
Virial Ratio	2.00398126
Dispersion correction	-0.084711260	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.61568	-0.71458	0.90111
y	-4.25423	2.44523	-1.80900
z	3.93850	-4.33959	-0.40109
μ [Debye]			5.23717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24176829	Eh
Final Single Point Energy	-1406.33313305
Nuclear Repulsion	1958.72634854	Eh
Zero point vibrational energy	0.31149806	Eh
Dispersion correction	-0.084711260	Eh


Total enthalpy	-1405.99734248	Eh
Final Gibbs free energy	-1406.06170103	Eh

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