/GSH GSH-H_tc_244_OptFreq

Title:	/GSH GSH-H_tc_244_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302605
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_244_OptFreq
N	-2.093213	2.326447	-1.996385
H	-2.086473	2.583141	-2.972119
C	-3.393494	2.113292	-1.375272
H	-4.154794	2.500616	-2.054891
C	-3.538159	2.835475	-0.036630
O	-3.842611	2.271859	0.974859
C	-0.933254	1.690155	-1.621869
C	-0.863338	1.173815	-0.173554
O	0.006801	1.583702	-2.375681
N	0.015047	0.012218	-0.118085
H	-1.840301	0.815631	0.151930
C	-0.449321	2.309648	0.775822
H	-0.436506	-0.884883	-0.094861
H	0.524128	2.695987	0.490360
H	-1.162335	3.126015	0.704014
O	-3.278009	4.153160	-0.050381
H	-2.978128	4.435479	-0.921771
H	-3.612633	1.058991	-1.204593
S	-0.318688	1.779173	2.493376
H	-1.634536	1.733724	2.739696
C	1.345634	0.013962	-0.110980
O	2.021077	1.054939	-0.111006
C	2.014333	-1.348583	-0.058021
H	2.266586	-1.542551	0.989446
H	1.305052	-2.122243	-0.353916
C	3.262590	-1.469625	-0.945232
H	3.077756	-1.022487	-1.926389
H	3.454778	-2.529653	-1.113163
C	4.554920	-0.886277	-0.357829
H	4.702931	-1.252721	0.658804
N	4.516500	0.602143	-0.328262
H	4.900259	0.947829	-1.212586
H	3.472142	0.910947	-0.205590
C	5.753742	-1.278317	-1.216890
O	6.324939	-0.490004	-1.921670
O	6.044751	-2.568011	-1.097653
H	6.792327	-2.779311	-1.675798
H	5.096346	0.982372	0.415689

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	1.456690
N1	C7	1.375004
N1	H2	1.008957
C3	C5	1.527887
C3	H4	1.091549
C3	H18	1.090277
C5	O16	1.343191
C5	O6	1.197274
C7	C8	1.539192
C7	O9	1.209656
C8	C12	1.537154
C8	N10	1.457376
C8	H11	1.090272
N10	C21	1.330607
N10	H13	1.004604
C12	S19	1.802349
C12	H15	1.086278
C12	H14	1.085518
O16	H17	0.963822
S19	H20	1.339476
C21	C23	1.518714
C21	O22	1.240909
C23	C26	1.536210
C23	H24	1.094734
C23	H25	1.090497
C26	C29	1.534749
C26	H27	1.093968
C26	H28	1.090319
C29	C34	1.526059
C29	N31	1.489209
C29	H30	1.090748
N31	H33	1.095943
N31	H32	1.024109
N31	H38	1.016985
C34	O36	1.327484
C34	O35	1.201840
O36	H37	0.968385

Total SCF energy

	Value	Units
Total Energy	-1406.23243189	Eh
Nuclear Repulsion	1795.42618918	Eh
Electronic Energy	-3201.65862107	Eh
One Electron Energy	-5475.39802114	Eh
Two Electron Energy	2273.73940007	Eh
Potential Energy	-2806.86761754	Eh
Kinetic Energy	1400.63518565	Eh
Virial Ratio	2.00399622
Dispersion correction	-0.079029950	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.89656	-0.29177	2.60479
y	-5.51852	3.40819	-2.11034
z	-1.94854	0.69162	-1.25692
μ [Debye]			9.10031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23243189	Eh
Final Single Point Energy	-1406.31594386
Nuclear Repulsion	1795.42618918	Eh
Zero point vibrational energy	0.30982612	Eh
Dispersion correction	-0.079029950	Eh


Total enthalpy	-1405.98241066	Eh
Final Gibbs free energy	-1406.04877517	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License