/GSH GSH-H_tt_176_OptFreq

Title:	/GSH GSH-H_tt_176_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302306
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_176_OptFreq
N	-2.971960	0.196786	0.721085
H	-3.062894	0.035033	-0.266666
C	-3.622379	-0.752717	1.588308
H	-3.734863	-0.334597	2.587787
C	-2.798025	-2.029257	1.688540
O	-1.768685	-2.231975	1.085693
C	-1.812081	0.767646	1.165776
C	-0.785755	1.149490	0.090219
O	-1.532300	0.862178	2.338759
N	0.048000	-0.049897	-0.027130
H	-0.168436	1.942002	0.509767
C	-1.355645	1.583909	-1.256703
H	-0.422653	-0.942262	0.074001
H	-1.877585	0.757780	-1.743059
H	-2.054693	2.405300	-1.098324
O	-3.354365	-2.908119	2.516690
H	-2.802319	-3.701077	2.546885
H	-4.616506	-0.999119	1.214756
S	0.003615	2.119178	-2.334416
H	-0.744341	2.297384	-3.428712
C	1.374122	-0.016653	-0.014810
O	2.004247	1.055725	0.033697
C	2.082890	-1.354350	-0.096902
H	1.430342	-2.130242	0.306120
H	2.208452	-1.585013	-1.159924
C	3.427454	-1.401173	0.642332
H	3.685268	-2.445163	0.818980
H	3.334021	-0.931360	1.624135
C	4.625512	-0.780055	-0.086367
H	5.533264	-1.004115	0.477325
N	4.503806	0.699571	-0.229732
H	3.434941	0.960136	-0.132170
H	5.038199	1.199368	0.474530
C	4.828131	-1.331828	-1.494274
O	4.941322	-0.624333	-2.459803
O	4.874528	-2.659256	-1.501716
H	5.040853	-2.962565	-2.406076
H	4.833512	0.963168	-1.163560

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	1.441068
N1	C7	1.367096
N1	H2	1.005030
C3	C5	1.522879
C3	H18	1.090203
C3	H4	1.089236
C5	O16	1.329566
C5	O6	1.209983
C7	C8	1.534918
C7	O9	1.209588
C8	C12	1.525678
C8	N10	1.465417
C8	H11	1.088659
N10	C21	1.326596
N10	H13	1.013931
C12	S19	1.815369
C12	H14	1.091537
C12	H15	1.090154
O16	H17	0.966669
S19	H20	1.337415
C21	C23	1.516089
C21	O22	1.244751
C23	C26	1.535093
C23	H25	1.094983
C23	H24	1.090988
C26	C29	1.533666
C26	H28	1.092424
C26	H27	1.089765
C29	C34	1.525683
C29	N31	1.491529
C29	H30	1.091772
N31	H32	1.104484
N31	H38	1.024804
N31	H33	1.015558
C34	O36	1.328259
C34	O35	1.202334
O36	H37	0.968260

Total SCF energy

	Value	Units
Total Energy	-1406.25126352	Eh
Nuclear Repulsion	1813.37279834	Eh
Electronic Energy	-3219.62406185	Eh
One Electron Energy	-5511.64287082	Eh
Two Electron Energy	2292.01880896	Eh
Potential Energy	-2806.90965792	Eh
Kinetic Energy	1400.65839441	Eh
Virial Ratio	2.00399303
Dispersion correction	-0.078040317	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.66268	-1.17029	2.49240
y	-1.78022	0.28804	-1.49218
z	-0.05806	-0.47004	-0.52810
μ [Debye]			7.50478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25126352	Eh
Final Single Point Energy	-1406.33417374
Nuclear Repulsion	1813.37279834	Eh
Zero point vibrational energy	0.30959057	Eh
Dispersion correction	-0.078040317	Eh


Total enthalpy	-1406.00093444	Eh
Final Gibbs free energy	-1406.06712877	Eh

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