/GSH GSH-H_cc_171_OptFreq

Title:	/GSH GSH-H_cc_171_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303336
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_cc_171_OptFreq
N	-3.146944	-1.235620	-1.144000
H	-4.016580	-0.761897	-1.341567
C	-3.017639	-2.592018	-1.625222
H	-3.123510	-2.615825	-2.713529
C	-4.039415	-3.576064	-1.075203
O	-3.958843	-4.756428	-1.255465
C	-2.297743	-0.487319	-0.412680
C	-0.959457	-1.075820	0.067312
O	-2.555545	0.660780	-0.091768
N	-0.019846	0.037504	-0.007281
H	-0.620983	-1.891282	-0.566824
C	-1.101734	-1.554795	1.520063
H	-0.465953	0.948493	0.057447
H	-0.124314	-1.862122	1.893596
H	-1.446194	-0.726483	2.138527
O	-5.050543	-2.976745	-0.420671
H	-5.675480	-3.667712	-0.161106
H	-2.043266	-3.005569	-1.387991
S	-2.174451	-2.990840	1.727750
H	-3.339197	-2.336814	1.651936
C	1.305004	0.018159	-0.051322
O	1.931928	1.099347	-0.059807
C	2.032622	-1.312113	-0.065868
H	2.124535	-1.642160	0.974119
H	1.419304	-2.062616	-0.563576
C	3.413375	-1.308140	-0.733161
H	3.349986	-0.891217	-1.742964
H	3.730317	-2.345143	-0.842885
C	4.533325	-0.603596	0.039984
H	4.430174	-0.813543	1.107440
N	4.442892	0.875908	-0.122097
H	4.804317	1.164487	-1.029082
H	3.358745	1.104209	-0.067493
C	5.902763	-1.144302	-0.371169
O	6.146074	-2.311215	-0.424153
O	6.774380	-0.157527	-0.639885
H	7.626524	-0.553752	-0.873270
H	4.979005	1.373542	0.584201

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	1.445029
N1	C7	1.347563
N1	H2	1.009808
C3	C5	1.521477
C3	H4	1.093704
C3	H18	1.084761
C5	O16	1.345353
C5	O6	1.196765
C7	C8	1.538745
C7	O9	1.219663
C8	C12	1.536276
C8	N10	1.458740
C8	H11	1.087047
N10	C21	1.325723
N10	H13	1.016416
C12	S19	1.804461
C12	H14	1.090563
C12	H15	1.089611
O16	H17	0.967138
S19	H20	1.337958
C21	C23	1.516332
C21	O22	1.249829
C23	C26	1.533550
C23	H24	1.094967
C23	H25	1.089554
C26	C29	1.532457
C26	H27	1.094324
C26	H28	1.089893
C29	C34	1.528650
C29	N31	1.491100
C29	H30	1.092786
N31	H33	1.109269
N31	H32	1.018100
N31	H38	1.016815
C34	O36	1.343745
C34	O35	1.193186
O36	H37	0.968304

Total SCF energy

	Value	Units
Total Energy	-1406.23437993	Eh
Nuclear Repulsion	1740.23479953	Eh
Electronic Energy	-3146.46917945	Eh
One Electron Energy	-5364.63580975	Eh
Two Electron Energy	2218.16663029	Eh
Potential Energy	-2806.85589065	Eh
Kinetic Energy	1400.62151072	Eh
Virial Ratio	2.00400741
Dispersion correction	-0.077789845	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.47533	-5.15458	4.32075
y	3.75411	-1.85494	1.89917
z	-0.37651	0.02519	-0.35131
μ [Debye]			12.02975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23437993	Eh
Final Single Point Energy	-1406.3165661
Nuclear Repulsion	1740.23479953	Eh
Zero point vibrational energy	0.3089017	Eh
Dispersion correction	-0.077789845	Eh


Total enthalpy	-1405.98403173	Eh
Final Gibbs free energy	-1406.05093012	Eh

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