/GSH GSH-H_tc_222_OptFreq

Title:	/GSH GSH-H_tc_222_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302627
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_tc_222_OptFreq
N	-2.850258	1.915442	1.126813
H	-3.663184	1.665539	1.670238
C	-2.465081	3.313216	1.103497
H	-1.661233	3.528780	1.815876
C	-3.602399	4.253806	1.461337
O	-3.542840	5.435099	1.281785
C	-2.144025	0.878825	0.634325
C	-0.922763	1.200060	-0.240250
O	-2.459818	-0.286028	0.803405
N	-0.073738	0.024468	-0.185236
H	-0.355937	2.051217	0.135182
C	-1.417523	1.463325	-1.668377
H	-0.574622	-0.844215	-0.047281
H	-1.941605	0.575580	-2.023168
H	-2.117689	2.298022	-1.664061
O	-4.646188	3.622893	2.025658
H	-5.312624	4.288032	2.245526
H	-2.119752	3.621626	0.117292
S	-0.020602	1.837319	-2.765153
H	-0.727530	1.818755	-3.900378
C	1.249018	0.058542	-0.232125
O	1.866932	1.143091	-0.268832
C	1.947690	-1.283666	-0.280453
H	1.415504	-1.976718	0.374126
H	1.821747	-1.675581	-1.293081
C	3.429252	-1.294551	0.109958
H	3.739230	-2.337393	0.173447
H	3.566513	-0.867430	1.107045
C	4.411365	-0.611016	-0.848323
H	5.427174	-0.915723	-0.584545
N	4.337282	0.878355	-0.733206
H	4.675328	1.330608	-1.580969
H	3.271305	1.117725	-0.553855
C	4.218046	-1.056992	-2.295567
O	3.912451	-2.171222	-2.596355
O	4.474602	-0.066845	-3.166942
H	4.377438	-0.408797	-4.067163
H	4.883113	1.210906	0.057350

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	1.450061
N1	C7	1.347548
N1	H2	1.009263
C3	C5	1.518635
C3	H4	1.095501
C3	H18	1.089481
C5	O16	1.343877
C5	O6	1.196344
C7	C8	1.536084
C7	O9	1.218686
C8	C12	1.534159
C8	N10	1.451167
C8	H11	1.089362
N10	C21	1.324025
N10	H13	1.012189
C12	S19	1.814987
C12	H14	1.090243
C12	H15	1.089482
O16	H17	0.966896
S19	H20	1.337471
C21	C23	1.513935
C21	O22	1.248764
C23	C26	1.532177
C23	H25	1.093103
C23	H24	1.091795
C26	C29	1.532993
C26	H28	1.093369
C26	H27	1.089787
C29	C34	1.526690
C29	N31	1.495649
C29	H30	1.092837
N31	H33	1.107146
N31	H32	1.018582
N31	H38	1.016612
C34	O36	1.343691
C34	O35	1.193889
O36	H37	0.967869

Total SCF energy

	Value	Units
Total Energy	-1406.24116610	Eh
Nuclear Repulsion	1793.97416491	Eh
Electronic Energy	-3200.21533101	Eh
One Electron Energy	-5472.53985520	Eh
Two Electron Energy	2272.32452419	Eh
Potential Energy	-2806.88191077	Eh
Kinetic Energy	1400.64074467	Eh
Virial Ratio	2.00399847
Dispersion correction	-0.076929829	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.16790	-5.30075	3.86715
y	-3.88549	3.29355	-0.59194
z	0.87348	-0.91485	-0.04137
μ [Debye]			9.94455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2411661	Eh
Final Single Point Energy	-1406.32355203
Nuclear Repulsion	1793.97416491	Eh
Zero point vibrational energy	0.30883864	Eh
Dispersion correction	-0.076929829	Eh


Total enthalpy	-1405.99085075	Eh
Final Gibbs free energy	-1406.05750485	Eh

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