/GSH GSH-H_tc_274_OptFreq

Title:	/GSH GSH-H_tc_274_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302579
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_274_OptFreq
N	-1.612433	1.835110	1.869512
H	-1.698918	2.591254	2.530217
C	-1.840883	0.506602	2.349582
H	-2.615936	0.527910	3.120502
C	-0.612586	-0.128753	2.968721
O	-0.700225	-1.450266	3.033841
C	-0.988757	2.222563	0.711287
C	-0.733719	1.203152	-0.414690
O	-0.713118	3.382217	0.515530
N	-0.004980	-0.009426	-0.026805
H	-0.106110	1.765954	-1.106185
C	-2.027271	0.800582	-1.125917
H	-0.448476	-0.892999	-0.220000
H	-1.764848	0.192946	-1.993418
H	-2.667064	0.210599	-0.467073
O	0.340839	0.509712	3.367924
H	1.889875	0.160805	3.372378
H	-2.212940	-0.157451	1.572129
S	-2.916739	2.285873	-1.666122
H	-3.902347	1.617491	-2.275576
C	1.358204	0.015183	0.034279
O	1.992206	1.042731	0.102997
C	2.052798	-1.356687	-0.042167
H	1.494365	-2.092966	0.543496
H	1.977864	-1.673939	-1.084930
C	3.532686	-1.248425	0.357141
H	3.794981	-0.188390	0.337303
H	4.181457	-1.746067	-0.368233
C	3.885544	-1.771697	1.754712
H	4.862481	-1.406143	2.066137
N	3.907647	-3.283401	1.790225
H	3.006261	-3.557280	2.223226
H	3.996560	-3.687976	0.859584
C	2.800571	-1.377937	2.752445
O	2.791774	-0.118179	3.016615
O	2.009817	-2.229296	3.137579
H	0.121160	-1.806697	3.415676
H	4.660350	-3.645565	2.374628

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	1.430940
N1	C7	1.371341
N1	H2	1.007851
C3	C5	1.515164
C3	H4	1.093380
C3	H18	1.088038
C5	O6	1.326016
C5	O16	1.214916
O6	H37	0.973403
C7	C8	1.540152
C7	O9	1.207930
C8	C12	1.530093
C8	N10	1.466922
C8	H11	1.090323
N10	C21	1.364774
N10	H13	1.007330
C12	S19	1.813578
C12	H15	1.091554
C12	H14	1.091167
H17	O35	1.008871
S19	H20	1.337756
C21	C23	1.539588
C21	O22	1.209353
C23	C26	1.536631
C23	H24	1.094055
C23	H25	1.092529
C26	C29	1.533469
C26	H28	1.093032
C26	H27	1.092184
C29	C34	1.525675
C29	N31	1.512283
C29	H30	1.088587
N31	H32	1.036820
N31	H38	1.019437
N31	H33	1.018665
C34	O35	1.287188
C34	O36	1.224105

Total SCF energy

	Value	Units
Total Energy	-1406.20875557	Eh
Nuclear Repulsion	1917.48036045	Eh
Electronic Energy	-3323.68911602	Eh
One Electron Energy	-5719.20317945	Eh
Two Electron Energy	2395.51406343	Eh
Potential Energy	-2806.81538549	Eh
Kinetic Energy	1400.60662992	Eh
Virial Ratio	2.00399979
Dispersion correction	-0.082197822	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.47792	-2.79613	3.68179
y	-15.38781	8.50269	-6.88512
z	-4.21745	4.93560	0.71815
μ [Debye]			19.92942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20875557	Eh
Final Single Point Energy	-1406.29741003
Nuclear Repulsion	1917.48036045	Eh
Zero point vibrational energy	0.30968075	Eh
Dispersion correction	-0.082197822	Eh


Total enthalpy	-1405.96407305	Eh
Final Gibbs free energy	-1406.02925474	Eh

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