/GSH GSH-H_tc_228_OptFreq

Title:	/GSH GSH-H_tc_228_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302621
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_228_OptFreq
N	-0.959878	1.540703	-2.396719
H	-1.044880	2.234908	-3.122030
C	-1.070497	0.149941	-2.789640
H	-1.218156	0.131236	-3.868829
C	-2.251222	-0.565912	-2.145428
O	-2.146113	-1.391992	-1.269031
C	-0.804586	2.094826	-1.158675
C	-0.785155	1.171838	0.076012
O	-0.751894	3.295573	-1.012196
N	0.061880	-0.008028	-0.046337
H	-1.797251	0.779997	0.196543
C	-0.451641	2.016311	1.309523
H	-0.412750	-0.894893	-0.141114
H	0.422276	2.630791	1.124464
H	-1.293246	2.668503	1.525267
O	-3.417749	-0.166402	-2.646576
H	-4.129338	-0.643496	-2.196832
H	-0.169390	-0.415820	-2.560829
S	-0.183115	0.915641	2.737444
H	-0.391030	1.833240	3.688247
C	1.400119	0.040517	-0.043765
O	2.020794	1.105843	-0.044799
C	2.120397	-1.296392	0.008202
H	1.486322	-2.047876	0.483924
H	2.285544	-1.625366	-1.021484
C	3.474295	-1.208768	0.715177
H	4.136664	-0.523860	0.180620
H	3.941414	-2.192792	0.691582
C	3.388365	-0.779336	2.185077
H	2.595372	-1.331772	2.694595
N	3.106589	0.684380	2.335403
H	3.864954	1.095217	2.893584
H	3.027622	1.118552	1.395546
C	4.692003	-1.027503	2.942202
O	5.301784	-0.141610	3.481759
O	5.035656	-2.307058	2.930665
H	5.858836	-2.419480	3.428164
H	2.185523	0.847949	2.774065

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	1.449428
N1	C7	1.365255
N1	H2	1.007582
C3	C5	1.523669
C3	H4	1.089404
C3	H18	1.088317
C5	O16	1.330993
C5	O6	1.208937
C7	C8	1.541667
C7	O9	1.210796
C8	C12	1.531638
C8	N10	1.457574
C8	H11	1.091973
N10	C21	1.339122
N10	H13	1.010339
C12	S19	1.822783
C12	H15	1.086370
C12	H14	1.084234
O16	H17	0.967599
S19	H20	1.337626
C21	C23	1.519482
C21	O22	1.232947
C23	C26	1.529880
C23	H25	1.093504
C23	H24	1.092287
C26	C29	1.533754
C26	H27	1.092512
C26	H28	1.089523
C29	C34	1.527841
C29	N31	1.498152
C29	H30	1.092535
N31	H33	1.038303
N31	H38	1.033219
N31	H32	1.027361
C34	O36	1.324950
C34	O35	1.203229
O36	H37	0.968385

Total SCF energy

	Value	Units
Total Energy	-1406.23945077	Eh
Nuclear Repulsion	1855.61194189	Eh
Electronic Energy	-3261.85139266	Eh
One Electron Energy	-5595.02685602	Eh
Two Electron Energy	2333.17546336	Eh
Potential Energy	-2806.88747925	Eh
Kinetic Energy	1400.64802848	Eh
Virial Ratio	2.00399203
Dispersion correction	-0.082494656	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.07046	-2.74163	1.32883
y	-2.97369	1.17171	-1.80199
z	0.41038	0.51770	0.92808
μ [Debye]			6.16053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23945077	Eh
Final Single Point Energy	-1406.32690849
Nuclear Repulsion	1855.61194189	Eh
Zero point vibrational energy	0.31134403	Eh
Dispersion correction	-0.082494656	Eh


Total enthalpy	-1405.99166129	Eh
Final Gibbs free energy	-1406.05708001	Eh

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