/GSH GSH-H_tc_297_OptFreq

Title:	/GSH GSH-H_tc_297_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302556
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_tc_297_OptFreq
N	-0.455482	2.065974	2.294189
H	-0.640180	2.885964	2.849747
C	0.178697	0.961548	2.959076
H	1.168893	0.735703	2.559042
C	-0.635852	-0.317385	2.995188
O	-1.786172	-0.437360	2.681921
C	-0.830814	2.258839	0.996013
C	-0.790593	1.152058	-0.068027
O	-1.279798	3.326644	0.639196
N	0.033105	-0.025128	0.190722
H	-0.394675	1.650971	-0.954454
C	-2.238936	0.720332	-0.327379
H	-0.446053	-0.913704	0.155706
H	-2.671588	0.317074	0.586215
H	-2.794172	1.603280	-0.631960
O	0.126945	-1.337862	3.437419
H	-0.444735	-2.111489	3.535780
H	0.341281	1.249476	3.999868
S	-2.277611	-0.547299	-1.629850
H	-3.455621	-1.080811	-1.293597
C	1.356401	-0.007455	0.105989
O	1.970906	1.070249	-0.023748
C	2.070203	-1.336826	0.246204
H	2.280338	-1.475284	1.312515
H	1.387817	-2.140547	-0.034646
C	3.358984	-1.488472	-0.571052
H	3.177956	-1.251384	-1.624226
H	3.653780	-2.537194	-0.535852
C	4.569460	-0.695322	-0.068434
H	4.607825	-0.736417	1.022796
N	4.460933	0.746086	-0.442964
H	4.658643	0.878641	-1.433346
H	3.421903	1.028703	-0.242880
C	5.873386	-1.316755	-0.569036
O	6.117666	-2.478644	-0.455132
O	6.687282	-0.402032	-1.123251
H	7.501634	-0.843278	-1.405993
H	5.120341	1.325515	0.071142

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	1.436668
N1	C7	1.365039
N1	H2	1.007542
C3	C5	1.516728
C3	H18	1.092055
C3	H4	1.091568
C5	O16	1.348629
C5	O6	1.198235
C7	C8	1.535826
C7	O9	1.212070
C8	C12	1.533411
C8	N10	1.459862
C8	H11	1.091521
N10	C21	1.326124
N10	H13	1.010141
C12	S19	1.817915
C12	H14	1.088328
C12	H15	1.086579
O16	H17	0.966950
S19	H20	1.336192
C21	C23	1.515388
C21	O22	1.247355
C23	C26	1.533578
C23	H24	1.095603
C23	H25	1.091098
C26	C29	1.531980
C26	H27	1.094604
C26	H28	1.089936
C29	C34	1.528726
C29	N31	1.493221
C29	H30	1.092677
N31	H33	1.095212
N31	H32	1.018586
N31	H38	1.017282
C34	O36	1.343986
C34	O35	1.192742
O36	H37	0.968406

Total SCF energy

	Value	Units
Total Energy	-1406.22945008	Eh
Nuclear Repulsion	1844.63116051	Eh
Electronic Energy	-3250.86061059	Eh
One Electron Energy	-5573.06166156	Eh
Two Electron Energy	2322.20105097	Eh
Potential Energy	-2806.86725596	Eh
Kinetic Energy	1400.63780588	Eh
Virial Ratio	2.00399221
Dispersion correction	-0.079562047	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.58614	-1.47227	4.11387
y	-2.12996	1.19048	-0.93948
z	0.13659	-0.10044	0.03615
μ [Debye]			10.72622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22945008	Eh
Final Single Point Energy	-1406.31552431
Nuclear Repulsion	1844.63116051	Eh
Zero point vibrational energy	0.3093001	Eh
Dispersion correction	-0.079562047	Eh


Total enthalpy	-1405.98198294	Eh
Final Gibbs free energy	-1406.04812583	Eh

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