/GSH GSH-H_tc_113_OptFreq

Title:	/GSH GSH-H_tc_113_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302730
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_113_OptFreq
N	-2.292183	1.639085	-2.243059
H	-2.262291	1.859156	-3.227181
C	-3.566666	1.227763	-1.700968
H	-3.753030	1.663819	-0.716255
C	-3.689900	-0.286823	-1.571953
O	-2.756596	-1.048316	-1.555425
C	-1.076347	1.387522	-1.714087
C	-0.998750	0.996263	-0.232055
O	-0.060688	1.512446	-2.389007
N	-0.107187	-0.146715	-0.105334
H	-1.964817	0.644266	0.117691
C	-0.630686	2.214339	0.614882
H	-0.544844	-1.029243	-0.317180
H	0.322424	2.628545	0.304332
H	-1.417172	2.958141	0.479748
O	-4.964022	-0.651159	-1.438005
H	-5.003578	-1.609817	-1.315367
H	-4.360161	1.595915	-2.349195
S	-0.573973	1.691378	2.349522
H	-0.465434	2.918236	2.869113
C	1.237817	-0.101411	-0.136303
O	1.897251	0.927248	-0.017613
C	1.934666	-1.435614	-0.367315
H	2.165084	-1.865645	0.610284
H	1.271770	-2.139248	-0.876709
C	3.241959	-1.246255	-1.137449
H	3.750837	-2.205818	-1.228603
H	3.901316	-0.581285	-0.578227
C	3.091997	-0.694199	-2.564079
H	4.076001	-0.687731	-3.033595
N	2.564188	0.708008	-2.586355
H	2.715430	1.153497	-1.667809
H	2.977620	1.258197	-3.334403
C	2.156857	-1.546881	-3.411379
O	1.098954	-1.159772	-3.825370
O	2.663636	-2.763849	-3.599484
H	2.045548	-3.280340	-4.135970
H	1.528471	0.747338	-2.705760

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	1.444768
N1	C7	1.349575
N1	H2	1.008871
C3	C5	1.525058
C3	H4	1.092948
C3	H18	1.088746
C5	O16	1.331942
C5	O6	1.204658
C7	C8	1.534772
C7	O9	1.225841
C8	C12	1.528556
C8	N10	1.455109
C8	H11	1.086052
N10	C21	1.346123
N10	H13	1.007610
C12	S19	1.812645
C12	H15	1.090900
C12	H14	1.084632
O16	H17	0.967280
S19	H20	1.336763
C21	C23	1.522847
C21	O22	1.227632
C23	C26	1.529045
C23	H25	1.092710
C23	H24	1.092574
C26	C29	1.537052
C26	H28	1.090718
C26	H27	1.089967
C29	C34	1.522981
C29	N31	1.498420
C29	H30	1.090299
N31	H38	1.043319
N31	H32	1.032018
N31	H33	1.016469
C34	O36	1.331623
C34	O35	1.200167
O36	H37	0.967788

Total SCF energy

	Value	Units
Total Energy	-1406.23977232	Eh
Nuclear Repulsion	1979.89057928	Eh
Electronic Energy	-3386.13035160	Eh
One Electron Energy	-5843.88981683	Eh
Two Electron Energy	2457.75946523	Eh
Potential Energy	-2806.92299152	Eh
Kinetic Energy	1400.68321921	Eh
Virial Ratio	2.00396703
Dispersion correction	-0.081850241	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.01364	-5.09543	0.91821
y	1.25460	-1.74040	-0.48580
z	0.10833	-1.88392	-1.77559
μ [Debye]			5.22884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23977232	Eh
Final Single Point Energy	-1406.33358612
Nuclear Repulsion	1979.89057928	Eh
Zero point vibrational energy	0.31099034	Eh
Dispersion correction	-0.081850241	Eh


Total enthalpy	-1405.99537684	Eh
Final Gibbs free energy	-1406.05996456	Eh

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