/GSH GSH-H_tc_201_OptFreq

Title:	/GSH GSH-H_tc_201_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302647
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_201_OptFreq
N	-0.146479	2.463225	1.863511
H	-0.193703	3.405492	2.226501
C	-0.210045	1.418215	2.856843
H	-0.749158	1.752472	3.745319
C	1.157413	0.947945	3.316492
O	1.300188	0.161722	4.233734
C	-0.625497	2.452469	0.565534
C	-0.726589	1.181715	-0.296938
O	-0.936043	3.490932	0.035316
N	0.018763	-0.005690	0.108109
H	-0.315511	1.531160	-1.246830
C	-2.193525	0.831670	-0.539557
H	-0.489992	-0.875524	0.127057
H	-2.715937	1.744302	-0.816732
H	-2.264758	0.115771	-1.358179
O	2.218305	1.384842	2.656784
H	1.948785	1.883277	1.861166
H	-0.743651	0.542294	2.494832
S	-2.913141	0.119369	0.969258
H	-4.130515	-0.128923	0.477661
C	1.371118	-0.033707	0.004650
O	2.025786	0.992854	-0.084378
C	2.042177	-1.401308	-0.008071
H	1.334916	-2.211117	0.177970
H	2.413480	-1.528905	-1.027251
C	3.224014	-1.455987	0.965508
H	3.676360	-0.462113	0.989117
H	3.982746	-2.151689	0.605122
C	2.780441	-1.858540	2.383234
H	1.728299	-1.616038	2.533696
N	3.533088	-1.154540	3.469548
H	3.992586	-1.869198	4.049835
H	4.229686	-0.513550	3.096262
C	2.960127	-3.348210	2.654210
O	3.671498	-3.764981	3.529587
O	2.252447	-4.090510	1.812580
H	2.401407	-5.026413	2.013168
H	2.844926	-0.596767	4.029170

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	1.443189
N1	C7	1.383589
N1	H2	1.010870
C3	C5	1.517357
C3	H4	1.091678
C3	H18	1.087669
C5	O16	1.323475
C5	O6	1.216497
C7	C8	1.539121
C7	O9	1.206638
C8	C12	1.527513
C8	N10	1.459295
C8	H11	1.092425
N10	C21	1.356596
N10	H13	1.007870
C12	S19	1.817070
C12	H15	1.089829
C12	H14	1.087491
O16	H17	0.976774
S19	H20	1.336157
C21	C23	1.523422
C21	O22	1.220796
C23	C26	1.532183
C23	H25	1.092188
C23	H24	1.091155
C26	C29	1.539075
C26	H27	1.092227
C26	H28	1.090667
C29	C34	1.524740
C29	N31	1.497388
C29	H30	1.090160
N31	H38	1.047785
N31	H32	1.028887
N31	H33	1.017575
C34	O36	1.326711
C34	O35	1.202511
O36	H37	0.968679

Total SCF energy

	Value	Units
Total Energy	-1406.22888640	Eh
Nuclear Repulsion	1911.33142364	Eh
Electronic Energy	-3317.56031004	Eh
One Electron Energy	-5705.26054500	Eh
Two Electron Energy	2387.70023496	Eh
Potential Energy	-2806.88419668	Eh
Kinetic Energy	1400.65531028	Eh
Virial Ratio	2.00397926
Dispersion correction	-0.083360526	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.00178	-0.62867	1.37312
y	-4.09614	1.61716	-2.47898
z	-3.14422	3.80052	0.65630
μ [Debye]			7.39375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2288864	Eh
Final Single Point Energy	-1406.31835483
Nuclear Repulsion	1911.33142364	Eh
Zero point vibrational energy	0.31082128	Eh
Dispersion correction	-0.083360526	Eh


Total enthalpy	-1405.9835084	Eh
Final Gibbs free energy	-1406.04861302	Eh

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