/GSH GSH-H_tc_229_OptFreq

Title:	/GSH GSH-H_tc_229_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302620
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_229_OptFreq
N	-2.746114	1.650508	1.365821
H	-3.672896	1.374972	1.650432
C	-2.107589	2.748286	2.070662
H	-2.718026	2.976599	2.944143
C	-1.964074	4.017232	1.240139
O	-0.904433	4.474116	0.903969
C	-2.179443	0.833937	0.452107
C	-0.818497	1.210581	-0.138097
O	-2.713616	-0.188747	0.056292
N	0.005157	0.008454	-0.013288
H	-0.326292	2.029654	0.380103
C	-0.986479	1.557133	-1.625657
H	-0.501465	-0.865027	-0.057875
H	-0.027191	1.897554	-2.015134
H	-1.283369	0.661463	-2.169349
O	-3.150616	4.559674	0.952585
H	-2.998547	5.325052	0.381927
H	-1.114057	2.469062	2.418151
S	-2.175372	2.873936	-1.956656
H	-3.271595	2.110220	-1.882636
C	1.329723	0.025461	-0.003711
O	1.965439	1.098034	-0.009338
C	2.036276	-1.316843	-0.004832
H	1.371669	-2.075758	0.409646
H	2.196039	-1.594909	-1.051881
C	3.358322	-1.337793	0.776519
H	3.604659	-2.375217	1.001703
H	3.238261	-0.830219	1.736516
C	4.582518	-0.751728	0.062232
H	5.472049	-0.967028	0.657407
N	4.481589	0.724339	-0.129585
H	3.415654	0.993791	-0.096205
H	4.984063	1.240931	0.586268
C	4.816284	-1.347800	-1.323048
O	4.958303	-0.669173	-2.305369
O	4.851090	-2.674288	-1.288088
H	5.039901	-3.009704	-2.176811
H	4.860038	0.957891	-1.053021

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	1.452457
N1	C7	1.350103
N1	H2	1.007893
C3	C5	1.523348
C3	H4	1.089830
C3	H18	1.088954
C5	O16	1.335969
C5	O6	1.201912
C7	C8	1.530482
C7	O9	1.219792
C8	C12	1.536604
C8	N10	1.462564
C8	H11	1.087050
N10	C21	1.324710
N10	H13	1.010754
C12	S19	1.804715
C12	H14	1.089868
C12	H15	1.089022
O16	H17	0.966736
S19	H20	1.338075
C21	C23	1.516904
C21	O22	1.246828
C23	C26	1.535824
C23	H25	1.095060
C23	H24	1.090617
C26	C29	1.533732
C26	H28	1.092538
C26	H27	1.089788
C29	C34	1.526089
C29	N31	1.491896
C29	H30	1.091720
N31	H32	1.099971
N31	H38	1.024941
N31	H33	1.015772
C34	O36	1.327405
C34	O35	1.202355
O36	H37	0.968495

Total SCF energy

	Value	Units
Total Energy	-1406.24477959	Eh
Nuclear Repulsion	1800.91929286	Eh
Electronic Energy	-3207.16407245	Eh
One Electron Energy	-5486.89237455	Eh
Two Electron Energy	2279.72830210	Eh
Potential Energy	-2806.89103666	Eh
Kinetic Energy	1400.64625707	Eh
Virial Ratio	2.00399710
Dispersion correction	-0.078580911	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.03119	-4.96656	4.06463
y	-7.30440	5.22074	-2.08366
z	4.50765	-3.24845	1.25920
μ [Debye]			12.04298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24477959	Eh
Final Single Point Energy	-1406.3279485
Nuclear Repulsion	1800.91929286	Eh
Zero point vibrational energy	0.30973528	Eh
Dispersion correction	-0.078580911	Eh


Total enthalpy	-1405.99475	Eh
Final Gibbs free energy	-1406.0612081	Eh

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