/GSH GSH-H_tt_033_OptFreq

Title:	/GSH GSH-H_tt_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302445
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_033_OptFreq
N	-2.343287	0.441261	2.100667
H	-2.935789	0.171789	1.324732
C	-2.570718	-0.168916	3.387848
H	-2.348658	0.528636	4.195693
C	-1.692550	-1.400868	3.566960
O	-0.895104	-1.805646	2.757050
C	-1.144378	0.960685	1.817715
C	-0.779185	1.188333	0.343651
O	-0.305183	1.172499	2.697425
N	0.030498	0.031227	-0.019613
H	-0.108262	2.046483	0.328040
C	-1.910980	1.459052	-0.645706
H	-0.399353	-0.876538	0.068984
H	-2.564423	2.231213	-0.240728
H	-1.469823	1.826475	-1.570657
O	-1.917873	-1.975588	4.747315
H	-1.366781	-2.766851	4.819824
H	-3.616415	-0.460697	3.478877
S	-2.883820	-0.038707	-1.008995
H	-3.963243	0.584504	-1.491081
C	1.383615	0.079853	0.011011
O	2.005719	1.135635	0.058049
C	2.097058	-1.253802	0.091108
H	1.385007	-2.072451	0.210347
H	2.640237	-1.413755	-0.841875
C	3.093461	-1.250432	1.258199
H	3.944366	-0.605348	1.026578
H	3.478548	-2.260397	1.392936
C	2.481468	-0.815646	2.599470
H	1.475795	-1.231752	2.703460
N	2.351211	0.682377	2.703880
H	2.692357	1.125037	1.841049
H	1.342269	0.961684	2.765631
C	3.292332	-1.384440	3.759833
O	3.502467	-2.552660	3.883379
O	3.722961	-0.436392	4.614571
H	4.223756	-0.863665	5.323568
H	2.859902	1.030924	3.514906

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	1.442524
N1	C7	1.336879
N1	H2	1.012793
C3	C5	1.523472
C3	H4	1.090185
C3	H18	1.089452
C5	O16	1.332033
C5	O6	1.206532
C7	C8	1.535596
C7	O9	1.234100
C8	C12	1.527441
C8	N10	1.458232
C8	H11	1.089405
N10	C21	1.354337
N10	H13	1.008295
C12	S19	1.822547
C12	H14	1.089600
C12	H15	1.088648
O16	H17	0.966983
S19	H20	1.336395
C21	C23	1.514613
C21	O22	1.226337
C23	C26	1.534579
C23	H24	1.091522
C23	H25	1.091369
C26	C29	1.537069
C26	H27	1.092621
C26	H28	1.089254
C29	C34	1.525605
C29	N31	1.507296
C29	H30	1.093314
N31	H33	1.048709
N31	H32	1.028011
N31	H38	1.018830
C34	O36	1.347150
C34	O35	1.193381
O36	H37	0.967489

Total SCF energy

	Value	Units
Total Energy	-1406.25384854	Eh
Nuclear Repulsion	1907.33452219	Eh
Electronic Energy	-3313.58837072	Eh
One Electron Energy	-5698.25578970	Eh
Two Electron Energy	2384.66741897	Eh
Potential Energy	-2806.93074042	Eh
Kinetic Energy	1400.67689189	Eh
Virial Ratio	2.00398162
Dispersion correction	-0.082132158	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69328	-1.64917	0.04411
y	2.95157	-2.37768	0.57388
z	-3.31774	4.02129	0.70355
μ [Debye]			2.31048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25384854	Eh
Final Single Point Energy	-1406.34147899
Nuclear Repulsion	1907.33452219	Eh
Zero point vibrational energy	0.3111218	Eh
Dispersion correction	-0.082132158	Eh


Total enthalpy	-1406.00642929	Eh
Final Gibbs free energy	-1406.07162962	Eh

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