/GSH GSH-H_ct_248_OptFreq

Title:	/GSH GSH-H_ct_248_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302892
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_248_OptFreq
N	-1.300860	-2.209403	2.631713
H	-2.185833	-2.484782	2.229951
C	-1.071483	-2.660695	3.985599
H	-0.152654	-3.245955	4.061436
C	-2.248968	-3.520943	4.392482
O	-3.190721	-3.742185	3.676954
C	-0.429553	-1.437408	1.973490
C	-0.855226	-1.057716	0.535127
O	0.626184	-1.052365	2.463830
N	0.012455	-0.010650	0.023604
H	-1.845532	-0.603491	0.601530
C	-0.998699	-2.274496	-0.389797
H	-0.367719	0.923734	0.051552
H	-0.063600	-2.818891	-0.501111
H	-1.714722	-2.972076	0.045632
O	-2.105921	-3.992005	5.630559
H	-2.881365	-4.529372	5.843968
H	-0.980296	-1.821943	4.679645
S	-1.682281	-1.852671	-2.005239
H	-0.669125	-1.078828	-2.410001
C	1.358192	-0.004517	0.007808
O	1.958083	1.080590	-0.011174
C	2.122033	-1.308625	-0.096541
H	1.638518	-2.084231	0.489030
H	2.072575	-1.615529	-1.145922
C	3.589756	-1.204843	0.320629
H	4.146229	-0.565597	-0.369611
H	4.029278	-2.199930	0.261108
C	3.788169	-0.702955	1.757080
H	2.935306	-1.001664	2.370634
N	3.825995	0.798279	1.773881
H	4.750383	1.140847	1.517573
H	3.108999	1.119401	1.054812
C	5.036363	-1.298195	2.395778
O	5.241299	-2.472903	2.437924
O	5.851247	-0.353913	2.903125
H	6.616571	-0.791385	3.303077
H	3.605128	1.173672	2.693410

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	1.445436
N1	C7	1.337314
N1	H2	1.010160
C3	C5	1.513952
C3	H18	1.092483
C3	H4	1.092029
C5	O16	1.332365
C5	O6	1.203257
C7	C8	1.547337
C7	O9	1.226080
C8	C12	1.535129
C8	N10	1.452884
C8	H11	1.091529
N10	C21	1.345844
N10	H13	1.009152
C12	S19	1.804127
C12	H15	1.090369
C12	H14	1.087735
O16	H17	0.967275
S19	H20	1.337591
C21	C23	1.514939
C21	O22	1.240035
C23	C26	1.529383
C23	H25	1.094457
C23	H24	1.085470
C26	C29	1.534487
C26	H27	1.093037
C26	H28	1.089459
C29	C34	1.523231
C29	N31	1.501804
C29	H30	1.092269
N31	H33	1.065018
N31	H32	1.018597
N31	H38	1.017465
C34	O36	1.346516
C34	O35	1.193195
O36	H37	0.968021

Total SCF energy

	Value	Units
Total Energy	-1406.24442629	Eh
Nuclear Repulsion	1793.52860983	Eh
Electronic Energy	-3199.77303612	Eh
One Electron Energy	-5471.35167724	Eh
Two Electron Energy	2271.57864113	Eh
Potential Energy	-2806.89766339	Eh
Kinetic Energy	1400.65323710	Eh
Virial Ratio	2.00399184
Dispersion correction	-0.078202789	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.47879	-4.03562	2.44316
y	3.04275	-1.37185	1.67090
z	-2.55701	3.57688	1.01987
μ [Debye]			7.95753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24442629	Eh
Final Single Point Energy	-1406.32725644
Nuclear Repulsion	1793.52860983	Eh
Zero point vibrational energy	0.31027976	Eh
Dispersion correction	-0.078202789	Eh


Total enthalpy	-1405.99313429	Eh
Final Gibbs free energy	-1406.05963018	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License