/GSH GSH-H_cc_375_OptFreq

Title:	/GSH GSH-H_cc_375_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303138
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_cc_375_OptFreq
N	-1.065089	-2.222367	-1.923061
H	-0.920546	-3.069870	-2.451596
C	-1.134531	-1.001001	-2.689808
H	-1.725365	-1.176335	-3.590708
C	0.247706	-0.520306	-3.111039
O	1.263891	-1.152123	-2.964153
C	-0.750259	-2.364465	-0.619626
C	-0.897431	-1.165626	0.346943
O	-0.347640	-3.444948	-0.187142
N	-0.049665	-0.029107	-0.006589
H	-0.598913	-1.579035	1.313678
C	-2.350877	-0.713100	0.490687
H	-0.455289	0.893402	0.047594
H	-2.387533	0.078926	1.239583
H	-2.743489	-0.326629	-0.448260
O	0.181918	0.684234	-3.671440
H	1.072716	0.960195	-3.928547
H	-1.627580	-0.202053	-2.145669
S	-3.340528	-2.132644	1.033189
H	-4.517869	-1.499935	1.002611
C	1.331530	-0.049493	0.026840
O	2.007054	0.947056	-0.061468
C	1.864282	-1.459337	0.083610
H	1.412467	-1.957374	0.942670
H	1.449753	-1.915174	-0.812835
C	3.357638	-1.710227	0.046973
H	3.816120	-1.637901	1.035803
H	3.864788	-0.997065	-0.601871
C	3.543164	-3.113967	-0.545444
H	3.302594	-3.087121	-1.610751
N	2.588295	-4.108892	0.076377
H	2.721700	-4.141737	1.088091
H	1.591178	-3.892890	-0.110888
C	4.932616	-3.701535	-0.356275
O	5.115447	-4.759287	0.187155
O	5.866341	-2.907843	-0.858321
H	6.735772	-3.313026	-0.723921
H	2.806818	-5.048274	-0.259451

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	1.443765
N1	C7	1.348426
N1	H2	1.009209
C3	C5	1.522853
C3	H4	1.091535
C3	H18	1.085128
C5	O16	1.330148
C5	O6	1.205570
C7	C8	1.546975
C7	O9	1.231498
C8	C12	1.529035
C8	N10	1.461290
C8	H11	1.092976
N10	C21	1.381750
N10	H13	1.009202
C12	S19	1.813511
C12	H14	1.090639
C12	H15	1.088635
O16	H17	0.967357
S19	H20	1.336932
C21	C23	1.508213
C21	O22	1.207162
C23	C26	1.514728
C23	H24	1.090945
C23	H25	1.087766
C26	C29	1.534882
C26	H27	1.092347
C26	H28	1.089403
C29	C34	1.520394
C29	N31	1.512717
C29	H30	1.092462
N31	H33	1.037288
N31	H38	1.021260
N31	H32	1.021000
C34	O36	1.324326
C34	O35	1.203155
O36	H37	0.968580

Total SCF energy

	Value	Units
Total Energy	-1406.21583804	Eh
Nuclear Repulsion	1860.42336613	Eh
Electronic Energy	-3266.63920416	Eh
One Electron Energy	-5604.41863846	Eh
Two Electron Energy	2337.77943430	Eh
Potential Energy	-2806.85945794	Eh
Kinetic Energy	1400.64361990	Eh
Virial Ratio	2.00397833
Dispersion correction	-0.082839023	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85395	2.76794	0.91399
y	0.16300	-1.39608	-1.23308
z	1.44546	-1.90582	-0.46036
μ [Debye]			4.07306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21583804	Eh
Final Single Point Energy	-1406.30301262
Nuclear Repulsion	1860.42336613	Eh
Zero point vibrational energy	0.31093525	Eh
Dispersion correction	-0.082839023	Eh


Total enthalpy	-1405.96708905	Eh
Final Gibbs free energy	-1406.03355878	Eh

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