/GSH GSH-H_tt_369_OptFreq

Title:	/GSH GSH-H_tt_369_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302127
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_369_OptFreq
N	-0.068478	1.446664	2.374126
H	-0.236281	0.455045	2.407924
C	-0.084280	2.184648	3.617435
H	0.150797	3.226260	3.385098
C	0.895762	1.720729	4.668417
O	0.760736	1.914709	5.836491
C	-0.408456	2.101580	1.213248
C	-0.728932	1.213826	0.003659
O	-0.505273	3.302565	1.136920
N	0.036387	-0.022578	0.012702
H	-0.472911	1.810083	-0.873519
C	-2.231961	0.914058	0.011671
H	-0.456049	-0.871700	-0.230358
H	-2.529022	0.473774	0.966619
H	-2.775477	1.850060	-0.100291
O	2.006449	1.056965	4.191825
H	2.513205	0.848232	4.990940
H	-1.065651	2.184292	4.097014
S	-2.752746	-0.286162	-1.234839
H	-2.431401	0.443982	-2.310538
C	1.375161	0.025552	-0.053206
O	1.965095	1.109751	-0.069834
C	2.120653	-1.294819	-0.056618
H	1.627042	-1.994347	0.622770
H	2.031442	-1.723204	-1.059130
C	3.604455	-1.161347	0.291556
H	4.107638	-0.509969	-0.426942
H	4.061401	-2.146902	0.203762
C	3.887248	-0.651989	1.713646
H	3.211917	-1.127952	2.427165
N	3.722512	0.830367	1.824450
H	4.657358	1.249267	1.876834
H	3.175176	1.166689	0.991325
C	5.324078	-0.949553	2.136941
O	6.131455	-0.080245	2.333377
O	5.545786	-2.252532	2.246431
H	6.468836	-2.398353	2.500758
H	3.186403	1.086830	2.661160

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	1.445921
N1	C7	1.375550
N1	H2	1.006284
C3	C5	1.510055
C3	H4	1.092793
C3	H18	1.092284
C5	O16	1.378894
C5	O6	1.191745
C7	C8	1.534248
C7	O9	1.207296
C8	C12	1.532652
C8	N10	1.454129
C8	H11	1.091105
N10	C21	1.341259
N10	H13	1.011227
C12	S19	1.807078
C12	H14	1.092713
C12	H15	1.088138
O16	H17	0.968997
S19	H20	1.339217
C21	C23	1.516295
C21	O22	1.234417
C23	C26	1.529937
C23	H25	1.093848
C23	H24	1.092959
C26	C29	1.536801
C26	H27	1.092578
C26	H28	1.089874
C29	C34	1.527155
C29	N31	1.495592
C29	H30	1.091660
N31	H33	1.052039
N31	H38	1.026289
N31	H32	1.025748
C34	O36	1.326234
C34	O35	1.202556
O36	H37	0.968487

Total SCF energy

	Value	Units
Total Energy	-1406.24473469	Eh
Nuclear Repulsion	1826.09842290	Eh
Electronic Energy	-3232.34315759	Eh
One Electron Energy	-5535.16886370	Eh
Two Electron Energy	2302.82570611	Eh
Potential Energy	-2806.88936824	Eh
Kinetic Energy	1400.64463354	Eh
Virial Ratio	2.00399823
Dispersion correction	-0.078343015	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.52483	0.47740	2.00222
y	-4.74414	2.20658	-2.53756
z	-3.99100	3.77899	-0.21201
μ [Debye]			8.23365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24473469	Eh
Final Single Point Energy	-1406.32824836
Nuclear Repulsion	1826.0984229	Eh
Zero point vibrational energy	0.30997887	Eh
Dispersion correction	-0.078343015	Eh


Total enthalpy	-1405.99416305	Eh
Final Gibbs free energy	-1406.06024003	Eh

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