/GSH GSH-H_ct_070_OptFreq

Title:	/GSH GSH-H_ct_070_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303063
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_ct_070_OptFreq
N	-0.707437	-1.455823	2.262420
H	-0.583451	-0.457022	2.279858
C	-0.449436	-2.219557	3.474217
H	-0.591525	-1.581984	4.342123
C	1.007402	-2.657594	3.410482
O	1.902079	-2.035101	3.944364
C	-0.784902	-2.072151	1.062471
C	-0.886191	-1.141272	-0.151793
O	-0.755604	-3.292258	0.954683
N	0.019202	-0.005796	-0.004659
H	-1.887451	-0.704795	-0.122002
C	-0.770833	-1.939073	-1.455735
H	-0.361741	0.905661	-0.209364
H	0.004135	-2.698608	-1.388206
H	-1.713118	-2.456669	-1.623793
O	1.285765	-3.687778	2.621515
H	0.490502	-3.928096	2.094644
H	-1.124947	-3.073442	3.524527
S	-0.438907	-0.779018	-2.807406
H	-0.779465	-1.610547	-3.797504
C	1.393636	-0.003466	0.008222
O	2.008260	1.041049	-0.019139
C	2.111206	-1.342520	0.071796
H	1.776451	-1.910996	0.940563
H	1.806497	-1.925170	-0.798170
C	3.633084	-1.204357	0.025200
H	3.900642	-0.445882	-0.711355
H	4.059403	-2.149054	-0.324972
C	4.375012	-0.826835	1.310390
H	5.442120	-0.834308	1.090754
N	4.161482	-1.849306	2.401635
H	3.247416	-1.784858	2.913081
H	4.222963	-2.794832	2.023474
C	4.071929	0.575972	1.831335
O	4.696957	1.530925	1.492992
O	3.064041	0.569842	2.721665
H	2.893141	1.485933	2.981883
H	4.880389	-1.760192	3.119591

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	1.455440
N1	C7	1.351199
N1	H2	1.006618
C3	C5	1.522602
C3	H18	1.089938
C3	H4	1.086255
C5	O16	1.327115
C5	O6	1.213662
C7	C8	1.533373
C7	O9	1.225209
C8	C12	1.532990
C8	N10	1.459689
C8	H11	1.092667
N10	C21	1.374496
N10	H13	1.008849
C12	S19	1.811882
C12	H15	1.088141
C12	H14	1.087212
O16	H17	0.983763
S19	H20	1.337054
C21	C23	1.520531
C21	O22	1.212239
C23	C26	1.528847
C23	H24	1.090863
C23	H25	1.090490
C26	C29	1.531239
C26	H28	1.093993
C26	H27	1.090589
C29	C34	1.526797
C29	N31	1.510582
C29	H30	1.089502
N31	H32	1.049403
N31	H33	1.020199
N31	H38	1.019916
C34	O36	1.344828
C34	O35	1.190408
O36	H37	0.967545

Total SCF energy

	Value	Units
Total Energy	-1406.22222793	Eh
Nuclear Repulsion	1952.06270258	Eh
Electronic Energy	-3358.28493052	Eh
One Electron Energy	-5787.14174857	Eh
Two Electron Energy	2428.85681806	Eh
Potential Energy	-2806.85944427	Eh
Kinetic Energy	1400.63721634	Eh
Virial Ratio	2.00398748
Dispersion correction	-0.084715291	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.18600	-0.45682	0.72917
y	-6.98156	5.26066	-1.72091
z	-0.58701	2.27838	1.69137
μ [Debye]			6.40712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22222793	Eh
Final Single Point Energy	-1406.3128876
Nuclear Repulsion	1952.06270258	Eh
Zero point vibrational energy	0.31089735	Eh
Dispersion correction	-0.084715291	Eh


Total enthalpy	-1405.97811255	Eh
Final Gibbs free energy	-1406.04281426	Eh

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