/GSH GSH-H_tt_381_OptFreq

Title:	/GSH GSH-H_tt_381_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302116
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_381_OptFreq
N	-2.845217	1.323024	-1.758802
H	-2.655645	2.308269	-1.777452
C	-3.711487	0.754300	-2.762210
H	-4.392246	0.025637	-2.323149
C	-2.917063	0.056888	-3.858939
O	-1.729393	0.200909	-4.049198
C	-2.051851	0.478965	-1.059416
C	-0.953492	1.073030	-0.151623
O	-2.189283	-0.728204	-1.131862
N	0.020874	-0.006307	-0.043860
H	-1.419326	1.216198	0.831449
C	-0.429554	2.441395	-0.578374
H	-0.423644	-0.909329	-0.156016
H	-1.241749	3.163068	-0.478093
H	0.353461	2.757332	0.106118
O	-3.699423	-0.709054	-4.603705
H	-3.173299	-1.122594	-5.301706
H	-4.311507	1.541127	-3.220828
S	0.310565	2.580478	-2.222130
H	-0.650852	1.984116	-2.935875
C	1.353173	0.018757	-0.010570
O	2.042185	1.049936	-0.008808
C	2.015262	-1.348291	-0.026299
H	2.458826	-1.499765	0.960049
H	1.277707	-2.131512	-0.184885
C	3.127976	-1.462078	-1.082286
H	3.342708	-2.519626	-1.231471
H	4.049865	-1.007477	-0.711929
C	2.827897	-0.850779	-2.454659
H	3.512537	-1.265627	-3.197730
N	3.068050	0.636969	-2.429549
H	2.785478	1.001773	-1.481020
H	4.046081	0.857669	-2.598765
C	1.415627	-1.149946	-2.972955
O	0.794254	-2.112588	-2.629947
O	1.017592	-0.239107	-3.861273
H	0.067316	-0.346322	-4.068718
H	2.481626	1.107710	-3.122002

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	1.442463
N1	C7	1.353147
N1	H2	1.003490
C3	C5	1.523256
C3	H18	1.090620
C3	H4	1.089567
C5	O16	1.324172
C5	O6	1.211404
C7	C8	1.543824
C7	O9	1.217125
C8	C12	1.526123
C8	N10	1.458071
C8	H11	1.097237
N10	C21	1.332951
N10	H13	1.012731
C12	S19	1.808053
C12	H14	1.091114
C12	H15	1.086949
O16	H17	0.966968
S19	H20	1.337685
C21	C23	1.519023
C21	O22	1.240190
C23	C26	1.538242
C23	H24	1.092051
C23	H25	1.087461
C26	C29	1.532038
C26	H28	1.092568
C26	H27	1.089391
C29	C34	1.533831
C29	N31	1.507215
C29	H30	1.092239
N31	H32	1.054816
N31	H38	1.022243
N31	H33	1.016802
C34	O36	1.333105
C34	O35	1.196009
O36	H37	0.978546

Total SCF energy

	Value	Units
Total Energy	-1406.24320879	Eh
Nuclear Repulsion	1997.75080907	Eh
Electronic Energy	-3403.99401787	Eh
One Electron Energy	-5879.42410395	Eh
Two Electron Energy	2475.43008609	Eh
Potential Energy	-2806.92974209	Eh
Kinetic Energy	1400.68653329	Eh
Virial Ratio	2.00396711
Dispersion correction	-0.086446606	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.45833	-5.82215	1.63619
y	0.62276	-0.01597	0.60680
z	3.93051	-4.56727	-0.63676
μ [Debye]			4.72171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24320879	Eh
Final Single Point Energy	-1406.33588209
Nuclear Repulsion	1997.75080907	Eh
Zero point vibrational energy	0.31163612	Eh
Dispersion correction	-0.086446606	Eh


Total enthalpy	-1406.00077232	Eh
Final Gibbs free energy	-1406.06459131	Eh

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