/GSH GSH-H_tt_134_OptFreq

Title:	/GSH GSH-H_tt_134_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302346
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_134_OptFreq
N	-1.247434	2.476606	2.376626
H	-1.920780	2.939984	1.792393
C	-1.308994	2.708555	3.797821
H	-0.316034	2.616595	4.236713
C	-2.232770	1.717507	4.490617
O	-2.887203	0.878950	3.930585
C	-0.587299	1.402682	1.890886
C	-0.808600	1.116829	0.391990
O	0.144416	0.713474	2.581636
N	0.009198	-0.008443	0.001914
H	-0.485342	1.996975	-0.168637
C	-2.275388	0.812248	0.063003
H	-0.430729	-0.912145	0.115358
H	-2.921980	1.634382	0.364335
H	-2.377436	0.703409	-1.016995
O	-2.228586	1.909904	5.812504
H	-2.837561	1.274985	6.213605
H	-1.666171	3.719511	3.994772
S	-2.876512	-0.736354	0.777611
H	-2.870179	-0.331310	2.056595
C	1.340125	0.066152	0.015616
O	1.941239	1.149320	0.079354
C	2.114192	-1.235948	-0.009143
H	1.516354	-2.045313	-0.428234
H	2.965589	-1.090064	-0.676738
C	2.587340	-1.649975	1.400564
H	3.359716	-2.416371	1.297375
H	1.764309	-2.101073	1.953971
C	3.098199	-0.493895	2.265667
H	2.245339	0.111946	2.584945
N	3.997617	0.418841	1.496295
H	4.753061	-0.092361	1.043164
H	3.370931	0.896533	0.779145
C	3.864772	-0.944363	3.496456
O	4.949928	-0.507163	3.776989
O	3.187259	-1.843291	4.200929
H	3.704758	-2.081276	4.983748
H	4.436963	1.087455	2.128805

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	1.441314
N1	C7	1.350938
N1	H2	1.004710
C3	C5	1.521678
C3	H18	1.090136
C3	H4	1.089519
C5	O16	1.335822
C5	O6	1.202122
C7	C8	1.541874
C7	O9	1.219652
C8	C12	1.533776
C8	N10	1.444711
C8	H11	1.092454
N10	C21	1.333086
N10	H13	1.011475
C12	S19	1.808365
C12	H15	1.090255
C12	H14	1.088479
O16	H17	0.966879
S19	H20	1.341604
C21	C23	1.515011
C21	O22	1.240425
C23	C26	1.543555
C23	H25	1.091715
C23	H24	1.090009
C26	C29	1.531633
C26	H27	1.092966
C26	H28	1.089554
C29	C34	1.518353
C29	N31	1.494648
C29	H30	1.093779
N31	H33	1.065471
N31	H38	1.019872
N31	H32	1.018504
C34	O36	1.327922
C34	O35	1.203082
O36	H37	0.968116

Total SCF energy

	Value	Units
Total Energy	-1406.25793114	Eh
Nuclear Repulsion	1858.52687552	Eh
Electronic Energy	-3264.78480666	Eh
One Electron Energy	-5601.87959144	Eh
Two Electron Energy	2337.09478478	Eh
Potential Energy	-2806.93709361	Eh
Kinetic Energy	1400.67916248	Eh
Virial Ratio	2.00398290
Dispersion correction	-0.080393080	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.64812	-3.33550	2.31262
y	0.02549	0.09996	0.12545
z	-6.17416	5.65632	-0.51784
μ [Debye]			6.03220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25793114	Eh
Final Single Point Energy	-1406.34375634
Nuclear Repulsion	1858.52687552	Eh
Zero point vibrational energy	0.31106936	Eh
Dispersion correction	-0.080393080	Eh


Total enthalpy	-1406.00884894	Eh
Final Gibbs free energy	-1406.07443921	Eh

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