/GSH GSH-H_ct_252_OptFreq

Title:	/GSH GSH-H_ct_252_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302888
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_ct_252_OptFreq
N	-0.710267	-1.882032	-3.053077
H	-1.279327	-2.637278	-2.703163
C	-0.312389	-1.848899	-4.455201
H	-0.842039	-2.637082	-4.986442
C	1.192447	-2.072301	-4.556817
O	2.001673	-1.185448	-4.702074
C	-0.390975	-0.865341	-2.234608
C	-0.760342	-0.997684	-0.743064
O	0.238242	0.110921	-2.627224
N	0.016907	-0.023603	0.006088
H	-0.502741	-2.004470	-0.410618
C	-2.251005	-0.772133	-0.461774
H	-0.329040	0.925306	-0.062358
H	-2.388437	-0.769674	0.619298
H	-2.574253	0.199474	-0.836099
O	1.522545	-3.350574	-4.390871
H	2.490851	-3.425146	-4.356821
H	-0.543460	-0.877719	-4.888270
S	-3.332899	-2.067343	-1.116021
H	-3.655223	-1.461869	-2.263957
C	1.378180	-0.042570	0.022745
O	2.027876	0.997867	0.054050
C	2.100524	-1.377055	0.026106
H	2.923090	-1.253948	0.732613
H	1.462149	-2.174550	0.405056
C	2.658206	-1.808156	-1.337837
H	1.855235	-2.038251	-2.035683
H	3.199537	-2.743717	-1.197617
C	3.646044	-0.852981	-1.998864
H	4.429644	-0.569204	-1.290784
N	3.016143	0.429594	-2.453942
H	2.157535	0.249559	-2.996816
H	2.740819	0.974299	-1.617791
C	4.341425	-1.516695	-3.191234
O	4.317394	-2.693413	-3.419740
O	5.016170	-0.612191	-3.904252
H	5.439045	-1.048396	-4.657335
H	3.666736	0.958363	-3.033118

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	1.457860
N1	C7	1.343689
N1	H2	1.008298
C3	C5	1.524718
C3	H18	1.088179
C3	H4	1.088108
C5	O16	1.330596
C5	O6	1.209320
C7	C8	1.542287
C7	O9	1.226030
C8	C12	1.533647
C8	N10	1.454021
C8	H11	1.091099
N10	C21	1.361507
N10	H13	1.012320
C12	S19	1.810001
C12	H15	1.090242
C12	H14	1.089775
O16	H17	0.971770
S19	H20	1.337254
C21	C23	1.517446
C21	O22	1.227027
C23	C26	1.535317
C23	H24	1.091294
C23	H25	1.089552
C26	C29	1.524841
C26	H28	1.089943
C26	H27	1.088437
C29	C34	1.531606
C29	N31	1.499623
C29	H30	1.093588
N31	H33	1.035208
N31	H32	1.031665
N31	H38	1.018976
C34	O36	1.334842
C34	O35	1.198940
O36	H37	0.967591

Total SCF energy

	Value	Units
Total Energy	-1406.24316373	Eh
Nuclear Repulsion	1957.57515999	Eh
Electronic Energy	-3363.81832372	Eh
One Electron Energy	-5797.91997548	Eh
Two Electron Energy	2434.10165176	Eh
Potential Energy	-2806.92121880	Eh
Kinetic Energy	1400.67805507	Eh
Virial Ratio	2.00397315
Dispersion correction	-0.086321916	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44784	1.14391	0.69607
y	0.74449	-0.63479	0.10970
z	3.74695	-4.13554	-0.38859
μ [Debye]			2.04540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24316373	Eh
Final Single Point Energy	-1406.33603162
Nuclear Repulsion	1957.57515999	Eh
Zero point vibrational energy	0.31206367	Eh
Dispersion correction	-0.086321916	Eh


Total enthalpy	-1405.99968099	Eh
Final Gibbs free energy	-1406.06377955	Eh

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