/GSH GSH-H_ct_222_OptFreq

Title:	/GSH GSH-H_ct_222_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302916
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_222_OptFreq
N	-1.437408	-2.180424	2.561047
H	-2.237144	-2.560555	2.063259
C	-1.287417	-2.560603	3.949075
H	-0.381761	-3.149761	4.110297
C	-2.493309	-3.385250	4.349200
O	-3.395997	-3.656045	3.604476
C	-0.574135	-1.379046	1.949229
C	-0.893876	-1.033017	0.476296
O	0.419279	-0.923132	2.529691
N	0.000178	-0.002518	-0.017460
H	-1.883954	-0.573693	0.480821
C	-0.980898	-2.261446	-0.455324
H	-0.369702	0.936253	-0.027809
H	-0.873204	-1.916103	-1.482154
H	-0.178734	-2.973180	-0.264421
O	-2.412762	-3.765457	5.625488
H	-3.199199	-4.286978	5.837889
H	-1.220736	-1.681238	4.592731
S	-2.505556	-3.219456	-0.291617
H	-3.323042	-2.316270	-0.847119
C	1.356871	-0.009862	-0.024611
O	1.976081	1.048315	-0.068057
C	2.101675	-1.336099	-0.023483
H	1.571431	-2.094693	0.547929
H	2.128560	-1.676703	-1.062219
C	3.533599	-1.186926	0.484663
H	4.029796	-0.373248	-0.046543
H	4.096822	-2.096578	0.280595
C	3.632417	-0.947927	1.991380
H	3.186962	-1.784863	2.535087
N	2.867417	0.272354	2.413043
H	3.246787	0.660761	3.274725
H	2.886210	0.975811	1.662528
C	5.091696	-0.872213	2.430617
O	5.924379	-1.632115	2.041698
O	5.305466	0.116582	3.319817
H	6.236599	0.099798	3.583199
H	1.869832	0.001577	2.537346

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	1.446947
N1	C7	1.327316
N1	H2	1.015810
C3	C5	1.514701
C3	H4	1.092388
C3	H18	1.091798
C5	O16	1.334150
C5	O6	1.201162
C7	C8	1.546448
C7	O9	1.237605
C8	C12	1.544191
C8	N10	1.450881
C8	H11	1.091446
N10	C21	1.356732
N10	H13	1.009064
C12	S19	1.808083
C12	H15	1.089255
C12	H14	1.088687
O16	H17	0.967255
S19	H20	1.338884
C21	C23	1.521065
C21	O22	1.226804
C23	C26	1.526719
C23	H25	1.093484
C23	H24	1.087720
C26	C29	1.528752
C26	H27	1.091083
C26	H28	1.089188
C29	C34	1.525830
C29	N31	1.500703
C29	H30	1.092936
N31	H38	1.041128
N31	H33	1.028823
N31	H32	1.018468
C34	O36	1.346882
C34	O35	1.192506
O36	H37	0.967812

Total SCF energy

	Value	Units
Total Energy	-1406.24904134	Eh
Nuclear Repulsion	1810.80047187	Eh
Electronic Energy	-3217.04951321	Eh
One Electron Energy	-5505.33130715	Eh
Two Electron Energy	2288.28179394	Eh
Potential Energy	-2806.90708678	Eh
Kinetic Energy	1400.65804544	Eh
Virial Ratio	2.00399169
Dispersion correction	-0.080030900	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.12182	-3.25323	0.86859
y	2.85381	-1.72510	1.12871
z	-3.50563	4.49577	0.99013
μ [Debye]			4.40898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24904134	Eh
Final Single Point Energy	-1406.33378752
Nuclear Repulsion	1810.80047187	Eh
Zero point vibrational energy	0.31091914	Eh
Dispersion correction	-0.080030900	Eh


Total enthalpy	-1405.99901338	Eh
Final Gibbs free energy	-1406.0649995	Eh

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