/GSH GSH-H_tt_112_OptFreq

Title:	/GSH GSH-H_tt_112_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302367
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_112_OptFreq
N	-0.289425	3.259938	-1.544916
H	-0.134187	3.863969	-0.748896
C	0.060822	3.710187	-2.873474
H	-0.726525	3.460006	-3.583134
C	1.362539	3.091527	-3.359642
O	2.330475	2.906280	-2.653901
C	-0.356238	1.933974	-1.329935
C	-0.811630	1.424754	0.054973
O	-0.146074	1.116950	-2.214784
N	-0.108738	0.160554	0.301783
H	-1.847411	1.123435	-0.126506
C	-0.889132	2.376601	1.257484
H	-0.647589	-0.665511	0.101156
H	-1.795520	2.975953	1.156078
H	-1.016498	1.763270	2.148593
O	1.329555	2.817060	-4.655271
H	2.157393	2.382834	-4.903239
H	0.183834	4.793898	-2.860411
S	0.408567	3.606208	1.547513
H	1.454310	2.786863	1.410103
C	1.209826	0.061002	0.053017
O	1.951876	1.041300	0.158314
C	1.710465	-1.291257	-0.406416
H	1.464172	-2.030729	0.360526
H	1.129903	-1.563721	-1.291355
C	3.210168	-1.370779	-0.699161
H	3.781910	-1.064596	0.180211
H	3.456654	-2.417047	-0.879649
C	3.743168	-0.582107	-1.906538
H	4.751160	-0.946143	-2.119512
N	3.839211	0.882624	-1.636700
H	3.201665	1.102222	-0.824535
H	4.787829	1.175514	-1.424548
C	2.973607	-0.758079	-3.214218
O	2.785740	0.137916	-3.991566
O	2.604874	-2.022350	-3.399658
H	2.173124	-2.096230	-4.263130
H	3.475794	1.452635	-2.421940

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	1.445844
N1	C7	1.344939
N1	H2	1.011237
C3	C5	1.521041
C3	H18	1.090748
C3	H4	1.089093
C5	O16	1.324792
C5	O6	1.212141
C7	C8	1.544233
C7	O9	1.222561
C8	C12	1.535595
C8	N10	1.467370
C8	H11	1.093878
N10	C21	1.345513
N10	H13	1.006477
C12	S19	1.811097
C12	H14	1.091350
C12	H15	1.089253
O16	H17	0.967138
S19	H20	1.335585
C21	C23	1.513381
C21	O22	1.233981
C23	C26	1.530076
C23	H24	1.093471
C23	H25	1.092889
C26	C29	1.537482
C26	H27	1.092672
C26	H28	1.089958
C29	C34	1.527487
C29	N31	1.492472
C29	H30	1.092670
N31	H32	1.055604
N31	H38	1.036140
N31	H33	1.015219
C34	O36	1.329937
C34	O35	1.200987
O36	H37	0.968220

Total SCF energy

	Value	Units
Total Energy	-1406.24165324	Eh
Nuclear Repulsion	2022.54211562	Eh
Electronic Energy	-3428.78376885	Eh
One Electron Energy	-5928.93643540	Eh
Two Electron Energy	2500.15266655	Eh
Potential Energy	-2806.92442682	Eh
Kinetic Energy	1400.68277358	Eh
Virial Ratio	2.00396869
Dispersion correction	-0.083611657	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.98651	-0.59426	1.39226
y	-6.41927	4.42241	-1.99686
z	4.40693	-4.44209	-0.03516
μ [Debye]			6.18816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24165324	Eh
Final Single Point Energy	-1406.34107379
Nuclear Repulsion	2022.54211562	Eh
Zero point vibrational energy	0.31118007	Eh
Dispersion correction	-0.083611657	Eh


Total enthalpy	-1406.00031686	Eh
Final Gibbs free energy	-1406.06334843	Eh

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