/GSH GSH-H_ct_182_OptFreq

Title:	/GSH GSH-H_ct_182_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302953
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_ct_182_OptFreq
N	-1.693876	-1.347221	-2.437406
H	-2.372965	-0.624107	-2.260873
C	-1.587920	-1.947561	-3.746195
H	-1.747227	-3.024854	-3.700968
C	-0.224170	-1.692431	-4.366087
O	0.435999	-0.696969	-4.163848
C	-0.802290	-1.718341	-1.496823
C	-0.852079	-1.066766	-0.099164
O	0.055390	-2.554758	-1.732326
N	0.041082	0.086025	-0.023627
H	-0.475471	-1.846168	0.564501
C	-2.241078	-0.681302	0.412800
H	-0.383420	1.002556	-0.082886
H	-2.919979	-1.517962	0.253983
H	-2.173360	-0.479684	1.480869
O	0.131833	-2.664435	-5.190051
H	0.999109	-2.460394	-5.566063
H	-2.343070	-1.513269	-4.402935
S	-2.879231	0.808225	-0.421431
H	-3.998972	0.922320	0.298692
C	1.378420	0.104964	0.080621
O	1.959364	1.201457	0.115798
C	2.121384	-1.209264	0.174065
H	1.869276	-1.652721	1.142790
H	1.729867	-1.898875	-0.574720
C	3.646892	-1.114456	0.069037
H	4.036723	-2.130706	0.121475
H	4.066657	-0.570435	0.919186
C	4.191051	-0.491223	-1.229090
H	5.208686	-0.834293	-1.410546
N	4.215467	1.004778	-1.096536
H	4.214740	1.463759	-2.005114
H	3.313765	1.265275	-0.567392
C	3.334872	-0.910158	-2.422844
O	3.333684	-2.035218	-2.831271
O	2.593270	0.098021	-2.872891
H	1.909287	-0.226148	-3.508909
H	5.025056	1.311544	-0.563370

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	1.443802
N1	C7	1.348092
N1	H2	1.007581
C3	C5	1.519596
C3	H18	1.090948
C3	H4	1.089947
C5	O16	1.323044
C5	O6	1.211474
C7	C8	1.542880
C7	O9	1.220930
C8	C12	1.529708
C8	N10	1.460264
C8	H11	1.090758
N10	C21	1.341529
N10	H13	1.011802
C12	S19	1.822600
C12	H14	1.089096
C12	H15	1.089039
O16	H17	0.967050
S19	H20	1.336194
C21	C23	1.512588
C21	O22	1.241382
C23	C26	1.532056
C23	H24	1.094824
C23	H25	1.090655
C26	C29	1.539371
C26	H28	1.093122
C26	H27	1.089716
C29	C34	1.527612
C29	N31	1.502060
C29	H30	1.089130
N31	H33	1.077459
N31	H32	1.017928
N31	H38	1.016762
C34	O36	1.330015
C34	O35	1.196902
O36	H37	0.988654

Total SCF energy

	Value	Units
Total Energy	-1406.24455635	Eh
Nuclear Repulsion	1969.09671349	Eh
Electronic Energy	-3375.34126984	Eh
One Electron Energy	-5822.43001370	Eh
Two Electron Energy	2447.08874386	Eh
Potential Energy	-2806.89272858	Eh
Kinetic Energy	1400.64817223	Eh
Virial Ratio	2.00399557
Dispersion correction	-0.082844937	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.99948	-2.62777	1.37172
y	0.28094	0.97432	1.25526
z	8.71741	-7.53826	1.17914
μ [Debye]			5.59638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24455635	Eh
Final Single Point Energy	-1406.3375776
Nuclear Repulsion	1969.09671349	Eh
Zero point vibrational energy	0.31038645	Eh
Dispersion correction	-0.082844937	Eh


Total enthalpy	-1406.00274073	Eh
Final Gibbs free energy	-1406.06618432	Eh

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