/GSH GSH-H_tt_128_OptFreq

Title:	/GSH GSH-H_tt_128_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302352
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_128_OptFreq
N	-0.513483	2.906148	-2.220305
H	-0.994267	3.519255	-1.573600
C	-0.216024	3.370529	-3.552814
H	-0.566884	2.651243	-4.297411
C	1.267255	3.577056	-3.806625
O	2.164066	3.193753	-3.097910
C	-0.250578	1.654797	-1.836760
C	-0.708340	1.238714	-0.417089
O	0.280846	0.832394	-2.584083
N	-0.014789	0.011567	-0.056713
H	-1.765936	0.977824	-0.509690
C	-0.567665	2.298685	0.688561
H	-0.497019	-0.854718	-0.222950
H	-0.668899	1.797991	1.649741
H	0.421964	2.749686	0.658026
O	1.451754	4.223715	-4.958038
H	2.400860	4.327056	-5.109920
H	-0.737289	4.309801	-3.731828
S	-1.740074	3.673312	0.604437
H	-2.865921	2.954339	0.700279
C	1.336473	-0.020912	-0.041395
O	2.004761	1.008396	0.005510
C	1.993679	-1.376175	-0.179224
H	2.874225	-1.390046	0.464657
H	1.323386	-2.172108	0.149407
C	2.394457	-1.649646	-1.640704
H	1.518566	-1.586122	-2.291853
H	2.769377	-2.670557	-1.702185
C	3.497974	-0.742544	-2.196844
H	4.333616	-0.701682	-1.493011
N	3.041856	0.654601	-2.430218
H	2.060076	0.697299	-2.758689
H	3.023482	1.178955	-1.547043
C	4.059939	-1.231221	-3.530021
O	4.181388	-0.511583	-4.485233
O	4.420155	-2.509757	-3.481768
H	4.801541	-2.757481	-4.336236
H	3.623425	1.115437	-3.130165

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	1.442121
N1	C7	1.334955
N1	H2	1.012562
C3	C5	1.518944
C3	H4	1.093115
C3	H18	1.089034
C5	O16	1.333402
C5	O6	1.205599
C7	C8	1.548592
C7	O9	1.231767
C8	C12	1.538112
C8	N10	1.454914
C8	H11	1.093228
N10	C21	1.351739
N10	H13	1.005301
C12	S19	1.808651
C12	H14	1.088490
C12	H15	1.087980
O16	H17	0.966721
S19	H20	1.339268
C21	C23	1.512499
C21	O22	1.228122
C23	C26	1.539913
C23	H25	1.091238
C23	H24	1.090934
C26	C29	1.532930
C26	H27	1.093259
C26	H28	1.089314
C29	C34	1.527079
C29	N31	1.488127
C29	H30	1.093320
N31	H32	1.036151
N31	H33	1.027270
N31	H38	1.020058
C34	O36	1.329187
C34	O35	1.202106
O36	H37	0.967956

Total SCF energy

	Value	Units
Total Energy	-1406.26513322	Eh
Nuclear Repulsion	1890.79586315	Eh
Electronic Energy	-3297.06099637	Eh
One Electron Energy	-5665.98169873	Eh
Two Electron Energy	2368.92070236	Eh
Potential Energy	-2806.95919745	Eh
Kinetic Energy	1400.69406423	Eh
Virial Ratio	2.00397736
Dispersion correction	-0.081961076	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23310	1.37062	0.13752
y	-6.93390	5.37697	-1.55692
z	3.85672	-4.06857	-0.21185
μ [Debye]			4.00912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26513322	Eh
Final Single Point Energy	-1406.35248466
Nuclear Repulsion	1890.79586315	Eh
Zero point vibrational energy	0.31164623	Eh
Dispersion correction	-0.081961076	Eh


Total enthalpy	-1406.01686399	Eh
Final Gibbs free energy	-1406.08175172	Eh

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