/GSH GSH-H_tt_314_OptFreq

Title:	/GSH GSH-H_tt_314_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302175
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_tt_314_OptFreq
N	-0.253330	3.162583	1.738740
H	-0.592325	3.671876	0.939633
C	0.154786	3.915867	2.906458
H	-0.544567	4.728230	3.092214
C	1.540987	4.532444	2.798811
O	1.812027	5.636434	3.165644
C	-0.099135	1.833728	1.638815
C	-0.637881	1.208201	0.341033
O	0.391968	1.150480	2.535264
N	0.032080	-0.043183	0.084609
H	-0.430705	1.900100	-0.479030
C	-2.155363	0.991145	0.428001
H	-0.471230	-0.875131	0.359253
H	-2.647699	1.920645	0.710353
H	-2.527799	0.709306	-0.557496
O	2.460606	3.688421	2.261884
H	3.275852	4.204256	2.186536
H	0.145674	3.245310	3.766983
S	-2.665401	-0.352710	1.525441
H	-2.165879	0.153916	2.659593
C	1.374552	-0.078976	0.033822
O	2.037510	0.956408	-0.077859
C	2.030048	-1.423020	0.247318
H	1.370379	-2.228134	-0.079090
H	2.938474	-1.471175	-0.352449
C	2.344167	-1.633730	1.739905
H	2.672029	-2.663722	1.877382
H	1.439289	-1.496889	2.336688
C	3.452079	-0.762273	2.334963
H	3.596686	-1.058002	3.377315
N	3.109042	0.693369	2.344654
H	3.003257	1.032648	1.366179
H	2.177958	0.866324	2.759032
C	4.795020	-0.981938	1.641462
O	5.122986	-2.023177	1.159121
O	5.561536	0.122266	1.686974
H	6.412705	-0.076709	1.271355
H	3.817058	1.243739	2.822473

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	1.448296
N1	C7	1.341498
N1	H2	1.006414
C3	C5	1.520956
C3	H18	1.090978
C3	H4	1.087903
C5	O16	1.358810
C5	O6	1.194497
C7	C8	1.538106
C7	O9	1.229484
C8	C12	1.535392
C8	N10	1.442416
C8	H11	1.092771
N10	C21	1.343909
N10	H13	1.010390
C12	S19	1.808441
C12	H15	1.090571
C12	H14	1.089077
O16	H17	0.967672
S19	H20	1.338840
C21	C23	1.510533
C21	O22	1.234506
C23	C26	1.539768
C23	H24	1.090832
C23	H25	1.089622
C26	C29	1.530033
C26	H28	1.092556
C26	H27	1.089622
C29	C34	1.527314
C29	N31	1.495547
C29	H30	1.093099
N31	H32	1.041016
N31	H33	1.033702
N31	H38	1.016122
C34	O36	1.344948
C34	O35	1.193479
O36	H37	0.967894

Total SCF energy

	Value	Units
Total Energy	-1406.25149658	Eh
Nuclear Repulsion	1896.99227654	Eh
Electronic Energy	-3303.24377312	Eh
One Electron Energy	-5677.11165054	Eh
Two Electron Energy	2373.86787742	Eh
Potential Energy	-2806.92641550	Eh
Kinetic Energy	1400.67491892	Eh
Virial Ratio	2.00398135
Dispersion correction	-0.081940387	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98468	2.59248	0.60780
y	-3.36903	3.25395	-0.11508
z	0.23102	0.06091	0.29193
μ [Debye]			1.73864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25149658	Eh
Final Single Point Energy	-1406.33945295
Nuclear Repulsion	1896.99227654	Eh
Zero point vibrational energy	0.31130755	Eh
Dispersion correction	-0.081940387	Eh


Total enthalpy	-1406.00381489	Eh
Final Gibbs free energy	-1406.06912586	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License