/GSH GSH-H_ct_097_OptFreq

Title:	/GSH GSH-H_ct_097_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303036
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_097_OptFreq
N	-1.024309	-2.722734	2.321025
H	-1.672153	-3.251109	1.765348
C	-0.514549	-3.291742	3.555086
H	-0.574488	-2.572840	4.369047
C	0.941128	-3.718672	3.420449
O	1.789531	-3.538882	4.247365
C	-0.443346	-1.617922	1.831891
C	-0.893326	-1.118813	0.443586
O	0.419896	-1.031368	2.480161
N	-0.034045	-0.032380	0.012883
H	-1.882957	-0.677514	0.584254
C	-1.051508	-2.230277	-0.604691
H	-0.433953	0.892865	0.051143
H	-0.117264	-2.762313	-0.775462
H	-1.780219	-2.967290	-0.264559
O	1.172196	-4.345634	2.246587
H	2.074833	-4.690507	2.274808
H	-1.109713	-4.168859	3.810333
S	-1.735872	-1.623839	-2.160024
H	-0.713724	-0.822746	-2.479135
C	1.322353	-0.004477	0.077805
O	1.916204	1.067154	0.141800
C	2.105182	-1.305951	-0.006719
H	1.570620	-2.142800	0.437758
H	2.204500	-1.526483	-1.073990
C	3.505687	-1.188733	0.596168
H	4.033161	-0.347196	0.142762
H	4.070389	-2.089588	0.357803
C	3.523377	-1.040989	2.118945
H	2.981566	-1.860349	2.595894
N	2.879372	0.232083	2.574381
H	2.809558	0.893333	1.784972
H	1.916105	0.036696	2.870459
C	4.931068	-1.029633	2.705754
O	5.317384	-0.158654	3.439885
O	5.634574	-2.090286	2.330452
H	6.505979	-2.052752	2.750937
H	3.448989	0.628342	3.329835

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	1.451390
N1	C7	1.340664
N1	H2	1.003822
C3	C5	1.522955
C3	H18	1.090278
C3	H4	1.087633
C5	O16	1.350713
C5	O6	1.198291
C7	C8	1.542395
C7	O9	1.228612
C8	C12	1.535988
C8	N10	1.450588
C8	H11	1.092658
N10	C21	1.358237
N10	H13	1.008696
C12	S19	1.804212
C12	H15	1.090824
C12	H14	1.088594
O16	H17	0.966689
S19	H20	1.337299
C21	C23	1.521118
C21	O22	1.226844
C23	C26	1.529257
C23	H25	1.094334
C23	H24	1.087949
C26	C29	1.530030
C26	H27	1.091783
C26	H28	1.089608
C29	C34	1.525145
C29	N31	1.497624
C29	H30	1.091966
N31	H32	1.032130
N31	H33	1.026509
N31	H38	1.025766
C34	O36	1.326935
C34	O35	1.202827
O36	H37	0.968278

Total SCF energy

	Value	Units
Total Energy	-1406.24481003	Eh
Nuclear Repulsion	1880.41576143	Eh
Electronic Energy	-3286.66057145	Eh
One Electron Energy	-5643.44380286	Eh
Two Electron Energy	2356.78323140	Eh
Potential Energy	-2806.91392003	Eh
Kinetic Energy	1400.66911000	Eh
Virial Ratio	2.00398074
Dispersion correction	-0.082951060	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62158	0.73318	0.11160
y	-1.50834	0.80020	-0.70814
z	-2.21920	2.64974	0.43055
μ [Debye]			2.12554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24481003	Eh
Final Single Point Energy	-1406.33323665
Nuclear Repulsion	1880.41576143	Eh
Zero point vibrational energy	0.31126255	Eh
Dispersion correction	-0.082951060	Eh


Total enthalpy	-1405.99632026	Eh
Final Gibbs free energy	-1406.06189374	Eh

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