/GSH GSH-H_ct_063_OptFreq

Title:	/GSH GSH-H_ct_063_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303070
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_063_OptFreq
N	-1.631311	-1.074971	-2.612402
H	-2.273347	-0.344184	-2.335393
C	-1.531308	-1.425664	-4.012647
H	-0.892695	-2.298960	-4.108323
C	-0.955198	-0.291645	-4.842708
O	0.023741	-0.375273	-5.555155
C	-0.842240	-1.648713	-1.682644
C	-0.919732	-1.110940	-0.237733
O	-0.048126	-2.545357	-1.944746
N	-0.016385	0.010608	-0.049621
H	-0.582744	-1.949085	0.372820
C	-2.319445	-0.758095	0.271707
H	-0.406237	0.940627	-0.103510
H	-3.005170	-1.564667	0.015280
H	-2.272507	-0.664781	1.355566
O	-1.667816	0.820530	-4.730347
H	-1.250547	1.517112	-5.256967
H	-2.518991	-1.662288	-4.416369
S	-2.936483	0.811606	-0.421421
H	-4.176236	0.717824	0.067974
C	1.350820	0.012310	-0.036763
O	1.975454	1.051339	-0.025867
C	2.090871	-1.317241	0.055289
H	2.499484	-1.337429	1.067667
H	1.445488	-2.183743	-0.064321
C	3.261330	-1.378869	-0.934609
H	4.054847	-1.992404	-0.496395
H	3.654242	-0.368737	-1.078697
C	2.875919	-2.004982	-2.266992
H	2.316293	-2.931139	-2.125572
N	4.122807	-2.386688	-3.044273
H	4.763753	-1.594090	-3.111415
H	4.618412	-3.156199	-2.595552
C	2.030390	-1.139857	-3.204482
O	1.455129	-0.150510	-2.860493
O	2.032396	-1.663958	-4.431989
H	1.350337	-1.200272	-4.990884
H	3.849298	-2.657761	-3.993775

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	1.446953
N1	C7	1.347688
N1	H2	1.011432
C3	C5	1.518849
C3	H18	1.092932
C3	H4	1.086106
C5	O16	1.325663
C5	O6	1.213629
C7	C8	1.543688
C7	O9	1.226085
C8	C12	1.530760
C8	N10	1.452340
C8	H11	1.090332
N10	C21	1.367267
N10	H13	1.009863
C12	S19	1.823492
C12	H14	1.089280
C12	H15	1.088881
O16	H17	0.967816
S19	H20	1.336147
C21	C23	1.524420
C21	O22	1.212381
C23	C26	1.534168
C23	H24	1.091916
C23	H25	1.087038
C26	C29	1.521776
C26	H27	1.094589
C26	H28	1.093393
C29	C34	1.530440
C29	N31	1.518089
C29	H30	1.091305
N31	H38	1.024618
N31	H32	1.021534
N31	H33	1.019373
C34	O36	1.334713
C34	O35	1.195015
O36	H37	0.996279

Total SCF energy

	Value	Units
Total Energy	-1406.22120644	Eh
Nuclear Repulsion	1953.75860127	Eh
Electronic Energy	-3359.97980771	Eh
One Electron Energy	-5792.81199726	Eh
Two Electron Energy	2432.83218955	Eh
Potential Energy	-2806.86343075	Eh
Kinetic Energy	1400.64222431	Eh
Virial Ratio	2.00398316
Dispersion correction	-0.083843847	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.63921	-4.13540	2.50381
y	-9.08994	6.34355	-2.74639
z	5.13323	-6.13296	-0.99974
μ [Debye]			9.78218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22120644	Eh
Final Single Point Energy	-1406.31066981
Nuclear Repulsion	1953.75860127	Eh
Zero point vibrational energy	0.31129072	Eh
Dispersion correction	-0.083843847	Eh


Total enthalpy	-1405.97552191	Eh
Final Gibbs free energy	-1406.04036519	Eh

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