/GSH GSH-H_cc_217_OptFreq

Title:	/GSH GSH-H_cc_217_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303290
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_217_OptFreq
N	-2.380918	-1.593665	-1.712541
H	-2.431701	-2.222472	-2.500730
C	-3.463281	-0.632010	-1.609669
H	-4.222564	-0.917535	-2.335665
C	-3.065872	0.812659	-1.866649
O	-1.962862	1.259477	-1.711213
C	-1.343136	-1.878684	-0.912857
C	-0.916650	-1.050373	0.308723
O	-0.649224	-2.875302	-1.178357
N	0.005253	0.006998	-0.031859
H	-0.366833	-1.780738	0.883495
C	-2.008822	-0.538379	1.243100
H	-0.370601	0.941368	-0.086498
H	-1.508330	-0.095522	2.105377
H	-2.612228	0.245039	0.790857
O	-4.130683	1.524925	-2.237638
H	-3.863583	2.448737	-2.345794
H	-3.950728	-0.670211	-0.633162
S	-3.048178	-1.844026	1.943658
H	-3.442060	-2.416180	0.798716
C	1.371534	-0.042599	0.151713
O	2.005101	0.954685	0.402011
C	2.093225	-1.357948	-0.149392
H	1.510613	-1.950843	-0.853031
H	2.972694	-1.017316	-0.695373
C	2.606276	-2.186249	1.042033
H	2.786911	-1.544057	1.904790
H	3.574466	-2.610480	0.768090
C	1.732693	-3.350714	1.514939
H	2.354688	-4.044206	2.087382
N	1.173123	-4.135175	0.357427
H	0.466372	-3.577401	-0.216236
H	1.922858	-4.429832	-0.266402
C	0.586975	-2.960835	2.448762
O	0.589074	-1.981059	3.132371
O	-0.398035	-3.869661	2.394672
H	-1.173844	-3.531592	2.872597
H	0.686152	-4.963872	0.696226

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	1.451507
N1	C7	1.340791
N1	H2	1.009564
C3	C5	1.520211
C3	H18	1.092076
C3	H4	1.088625
C5	O16	1.333708
C5	O6	1.200182
C7	C8	1.536310
C7	O9	1.243081
C8	C12	1.525791
C8	N10	1.443584
C8	H11	1.079859
N10	C21	1.379450
N10	H13	1.008612
C12	S19	1.809905
C12	H14	1.090934
C12	H15	1.087367
O16	H17	0.967713
S19	H20	1.339177
C21	C23	1.530243
C21	O22	1.207738
C23	C26	1.539090
C23	H25	1.089767
C23	H24	1.089068
C26	C29	1.530610
C26	H28	1.091975
C26	H27	1.090591
C29	C34	1.528627
C29	N31	1.506098
C29	H30	1.093389
N31	H32	1.067566
N31	H38	1.019149
N31	H33	1.018866
C34	O36	1.341318
C34	O35	1.194691
O36	H37	0.971896

Total SCF energy

	Value	Units
Total Energy	-1406.20574742	Eh
Nuclear Repulsion	1941.07053217	Eh
Electronic Energy	-3347.27627959	Eh
One Electron Energy	-5764.89169528	Eh
Two Electron Energy	2417.61541569	Eh
Potential Energy	-2806.83706882	Eh
Kinetic Energy	1400.63132140	Eh
Virial Ratio	2.00397994
Dispersion correction	-0.085007694	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.14189	-5.35546	-0.21358
y	-7.65533	4.23228	-3.42305
z	-1.92601	0.96323	-0.96278
μ [Debye]			9.05459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20574742	Eh
Final Single Point Energy	-1406.29744432
Nuclear Repulsion	1941.07053217	Eh
Zero point vibrational energy	0.31096399	Eh
Dispersion correction	-0.085007694	Eh


Total enthalpy	-1405.96155753	Eh
Final Gibbs free energy	-1406.0267034	Eh

Report data

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