/GSH GSH-H_tt_252_OptFreq

Title:	/GSH GSH-H_tt_252_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302233
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_252_OptFreq
N	-1.969249	2.048315	-2.212608
H	-2.803586	2.051793	-1.653741
C	-2.025873	2.574731	-3.551933
H	-2.957250	3.122003	-3.692701
C	-1.924139	1.503961	-4.625905
O	-1.707656	0.331283	-4.440065
C	-0.823606	1.558986	-1.704756
C	-0.895337	1.117083	-0.236588
O	0.199780	1.479828	-2.366036
N	-0.008612	-0.013514	-0.005668
H	-1.896203	0.720171	-0.055281
C	-0.683381	2.302767	0.740609
H	-0.424627	-0.923254	-0.116072
H	-1.658712	2.637794	1.094113
H	-0.135954	1.945825	1.610298
O	-2.095184	2.044346	-5.831394
H	-2.030767	1.347480	-6.498708
H	-1.206797	3.278564	-3.717456
S	0.091378	3.795883	0.089743
H	1.312443	3.274339	-0.056486
C	1.332192	0.017697	-0.027096
O	1.993092	1.060691	-0.060011
C	2.022807	-1.330178	-0.054293
H	2.581904	-1.426214	0.878483
H	1.299069	-2.139375	-0.100345
C	3.017389	-1.445793	-1.225467
H	3.236129	-2.503005	-1.376646
H	3.964842	-0.974305	-0.953167
C	2.594983	-0.871386	-2.579820
H	3.243982	-1.274544	-3.359663
N	2.783389	0.627941	-2.614609
H	2.556267	1.019768	-1.671705
H	3.738303	0.872683	-2.862992
C	1.159492	-1.184466	-3.023529
O	0.404800	-1.886911	-2.413037
O	0.904384	-0.590071	-4.185064
H	-0.060194	-0.570895	-4.347479
H	2.127954	1.051186	-3.275766

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	1.440178
N1	C7	1.345308
N1	H2	1.004222
C3	C5	1.519972
C3	H18	1.092549
C3	H4	1.089397
C5	O16	1.332095
C5	O6	1.206887
C7	C8	1.534907
C7	O9	1.221014
C8	C12	1.551027
C8	N10	1.455285
C8	H11	1.091854
N10	C21	1.341338
N10	H13	1.006422
C12	S19	1.803683
C12	H14	1.090174
C12	H15	1.087862
O16	H17	0.966995
S19	H20	1.335811
C21	C23	1.514746
C21	O22	1.235196
C23	C26	1.540847
C23	H24	1.091734
C23	H25	1.086608
C26	C29	1.530569
C26	H28	1.092756
C26	H27	1.090137
C29	C34	1.534774
C29	N31	1.511519
C29	H30	1.091738
N31	H32	1.046031
N31	H38	1.022673
N31	H33	1.016589
C34	O36	1.329492
C34	O35	1.198203
O36	H37	0.978344

Total SCF energy

	Value	Units
Total Energy	-1406.24463772	Eh
Nuclear Repulsion	1967.39649061	Eh
Electronic Energy	-3373.64112832	Eh
One Electron Energy	-5819.41664158	Eh
Two Electron Energy	2445.77551326	Eh
Potential Energy	-2806.93186343	Eh
Kinetic Energy	1400.68722572	Eh
Virial Ratio	2.00396763
Dispersion correction	-0.084788192	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.59588	-5.64250	0.95338
y	-3.59756	2.87843	-0.71913
z	4.38116	-5.16728	-0.78612
μ [Debye]			3.63403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24463772	Eh
Final Single Point Energy	-1406.33593046
Nuclear Repulsion	1967.39649061	Eh
Zero point vibrational energy	0.31149823	Eh
Dispersion correction	-0.084788192	Eh


Total enthalpy	-1405.99930904	Eh
Final Gibbs free energy	-1406.06362772	Eh

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