/GSH GSH-H_tc_007_OptFreq

Title:	/GSH GSH-H_tc_007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302834
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_007_OptFreq
N	-2.790260	1.650385	1.407227
H	-3.665290	1.273172	1.745334
C	-2.298051	2.842050	2.079558
H	-2.091774	2.641109	3.130698
C	-3.312679	3.990113	2.032206
O	-3.690226	4.540911	3.022884
C	-2.155336	0.814241	0.560476
C	-0.813650	1.216711	-0.058275
O	-2.623588	-0.263274	0.228439
N	0.011694	0.015070	0.009037
H	-0.299802	2.009031	0.477800
C	-1.011115	1.612928	-1.528768
H	-0.506173	-0.853714	-0.011173
H	-0.049936	1.917733	-1.942021
H	-1.366592	0.748807	-2.087585
O	-3.736781	4.338075	0.810864
H	-3.267302	3.840165	0.123280
H	-1.381422	3.187691	1.604445
S	-2.153800	2.988407	-1.803057
H	-3.266597	2.252266	-1.912361
C	1.336999	0.031302	0.012815
O	1.974001	1.103019	0.010660
C	2.038367	-1.313366	-0.000022
H	1.366820	-2.074700	0.398262
H	2.206176	-1.578184	-1.049244
C	3.352944	-1.350537	0.793663
H	3.587033	-2.391503	1.015513
H	3.229417	-0.847590	1.755629
C	4.589050	-0.774443	0.092907
H	5.471162	-0.997620	0.695954
N	4.504063	0.704087	-0.097419
H	4.889016	0.931832	-1.020323
H	3.450068	0.986408	-0.069949
C	4.829093	-1.367691	-1.292914
O	4.976793	-0.684843	-2.271708
O	4.859749	-2.693353	-1.261046
H	5.052370	-3.029258	-2.148919
H	5.010875	1.214203	0.620335

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	1.454085
N1	C7	1.348797
N1	H2	1.011080
C3	C5	1.532893
C3	H4	1.089873
C3	H18	1.088765
C5	O16	1.338886
C5	O6	1.194723
C7	C8	1.531325
C7	O9	1.220880
C8	C12	1.535686
C8	N10	1.459337
C8	H11	1.085904
N10	C21	1.325410
N10	H13	1.011623
C12	S19	1.809117
C12	H14	1.089747
C12	H15	1.088736
O16	H17	0.970101
S19	H20	1.338719
C21	C23	1.516646
C21	O22	1.246737
C23	C26	1.536044
C23	H25	1.095059
C23	H24	1.090521
C26	C29	1.533265
C26	H28	1.092517
C26	H27	1.089782
C29	C34	1.526455
C29	N31	1.493150
C29	H30	1.091602
N31	H33	1.091497
N31	H32	1.025577
N31	H38	1.015996
C34	O36	1.326399
C34	O35	1.202553
O36	H37	0.968635

Total SCF energy

	Value	Units
Total Energy	-1406.23644287	Eh
Nuclear Repulsion	1757.58869371	Eh
Electronic Energy	-3163.82513658	Eh
One Electron Energy	-5398.75946554	Eh
Two Electron Energy	2234.93432896	Eh
Potential Energy	-2806.86692838	Eh
Kinetic Energy	1400.63048551	Eh
Virial Ratio	2.00400245
Dispersion correction	-0.077655090	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.89978	-6.78922	6.11056
y	-8.27810	5.04769	-3.23042
z	1.14756	-1.56557	-0.41800
μ [Debye]			17.60079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23644287	Eh
Final Single Point Energy	-1406.31845847
Nuclear Repulsion	1757.58869371	Eh
Zero point vibrational energy	0.30983313	Eh
Dispersion correction	-0.077655090	Eh


Total enthalpy	-1405.98515985	Eh
Final Gibbs free energy	-1406.05175444	Eh

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