/GSH GSH-H_tc_139_OptFreq

Title:	/GSH GSH-H_tc_139_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302706
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_139_OptFreq
N	-0.921841	1.394118	-2.505210
H	-0.863771	2.023444	-3.289368
C	-1.168292	-0.003495	-2.788215
H	-1.393590	-0.084028	-3.851826
C	-2.346812	-0.600908	-2.030819
O	-2.233978	-1.462468	-1.190255
C	-0.650063	2.005667	-1.309944
C	-0.824194	1.174146	-0.021147
O	-0.332031	3.170425	-1.264915
N	0.015636	-0.029162	-0.021438
H	-1.849968	0.807683	0.001099
C	-0.614632	2.051379	1.211085
H	-0.469767	-0.914126	-0.077084
H	-0.509565	1.423938	2.094844
H	0.285212	2.647907	1.093214
O	-3.509041	-0.067896	-2.395845
H	-4.217298	-0.482610	-1.883450
H	-0.300895	-0.630679	-2.579340
S	-1.987497	3.206219	1.442203
H	-2.718290	2.416005	2.237721
C	1.341984	-0.008235	-0.047808
O	1.968883	1.067455	-0.094410
C	2.047463	-1.349733	0.013661
H	2.178666	-1.593796	1.073045
H	1.390870	-2.120740	-0.393633
C	3.397755	-1.420323	-0.709732
H	3.304125	-1.062939	-1.740125
H	3.691367	-2.468241	-0.769366
C	4.560780	-0.696784	-0.022754
H	4.506178	-0.860963	1.056232
N	4.482858	0.778074	-0.240161
H	4.803003	1.024870	-1.174806
H	3.417324	1.037907	-0.143705
C	5.903935	-1.269124	-0.476087
O	6.130724	-2.440015	-0.502979
O	6.774795	-0.302482	-0.813327
H	7.611905	-0.716687	-1.068915
H	5.063224	1.293224	0.417332

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	1.447119
N1	C7	1.369860
N1	H2	1.007138
C3	C5	1.522977
C3	H18	1.090581
C3	H4	1.090189
C5	O16	1.329707
C5	O6	1.208952
C7	C8	1.543615
C7	O9	1.208236
C8	C12	1.527040
C8	N10	1.467401
C8	H11	1.089496
N10	C21	1.326775
N10	H13	1.010878
C12	S19	1.808820
C12	H14	1.088922
C12	H15	1.086029
O16	H17	0.967556
S19	H20	1.338412
C21	C23	1.516936
C21	O22	1.245907
C23	C26	1.533483
C23	H24	1.095023
C23	H25	1.091538
C26	C29	1.532343
C26	H27	1.094623
C26	H28	1.089907
C29	C34	1.528774
C29	N31	1.492831
C29	H30	1.092770
N31	H33	1.100990
N31	H32	1.018313
N31	H38	1.017104
C34	O36	1.344070
C34	O35	1.192955
O36	H37	0.968320

Total SCF energy

	Value	Units
Total Energy	-1406.23090322	Eh
Nuclear Repulsion	1803.79566258	Eh
Electronic Energy	-3210.02656580	Eh
One Electron Energy	-5492.06081439	Eh
Two Electron Energy	2282.03424859	Eh
Potential Energy	-2806.85740215	Eh
Kinetic Energy	1400.62649892	Eh
Virial Ratio	2.00400136
Dispersion correction	-0.078698088	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.63657	-3.29678	3.33979
y	-5.74388	3.95809	-1.78580
z	1.09266	-1.42621	-0.33355
μ [Debye]			9.66369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23090322	Eh
Final Single Point Energy	-1406.31400533
Nuclear Repulsion	1803.79566258	Eh
Zero point vibrational energy	0.30939576	Eh
Dispersion correction	-0.078698088	Eh


Total enthalpy	-1405.98105425	Eh
Final Gibbs free energy	-1406.04759882	Eh

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