/GSH GSH-H_tt_197_OptFreq

Title:	/GSH GSH-H_tt_197_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302285
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_197_OptFreq
N	-0.252421	1.593658	2.332660
H	-0.221423	0.590176	2.381535
C	0.231277	2.372103	3.463246
H	-0.321259	3.309833	3.518016
C	1.723064	2.612289	3.251453
O	2.558841	1.921767	3.803842
C	-0.398375	2.179389	1.121478
C	-0.691243	1.257178	-0.062153
O	-0.312367	3.387952	0.968376
N	0.028028	-0.002100	0.027869
H	-0.322474	1.814893	-0.925053
C	-2.191769	1.021807	-0.248833
H	-0.500226	-0.856643	0.099993
H	-2.709184	1.979597	-0.242781
H	-2.360687	0.567205	-1.225964
O	2.062006	3.534472	2.378077
H	1.274137	3.861921	1.900367
H	0.093405	1.806455	4.380530
S	-2.951766	-0.115142	0.936643
H	-2.914529	0.693932	2.001361
C	1.383265	-0.002559	-0.020936
O	2.024423	1.030496	-0.058064
C	2.073976	-1.362324	-0.022837
H	2.014027	-1.770574	0.991613
H	1.517256	-2.051807	-0.660309
C	3.515855	-1.252722	-0.539942
H	3.562724	-0.468094	-1.295757
H	3.797670	-2.185340	-1.038861
C	4.617100	-0.925417	0.469373
H	5.572672	-0.860761	-0.048429
N	4.743318	-2.051368	1.483590
H	4.018742	-1.915612	2.195472
H	4.648062	-2.968747	1.048837
C	4.426275	0.373698	1.266477
O	4.897391	1.409287	0.921348
O	3.721032	0.116355	2.371593
H	3.481549	0.938328	2.887114
H	5.642067	-2.011792	1.965416

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	1.455392
N1	C7	1.353272
N1	H2	1.005150
C3	C5	1.525770
C3	H4	1.089786
C3	H18	1.086451
C5	O16	1.314568
C5	O6	1.216749
C7	C8	1.528799
C7	O9	1.221254
C8	C12	1.530303
C8	N10	1.453009
C8	H11	1.091619
N10	C21	1.356116
N10	H13	1.007223
C12	S19	1.809862
C12	H15	1.090863
C12	H14	1.088631
O16	H17	0.977838
S19	H20	1.337764
C21	C23	1.525138
C21	O22	1.216415
C23	C26	1.535717
C23	H24	1.095158
C23	H25	1.091648
C26	C29	1.529244
C26	H28	1.094585
C26	H27	1.090456
C29	C34	1.536063
C29	N31	1.520636
C29	H30	1.088769
N31	H32	1.024800
N31	H38	1.020526
N31	H33	1.019641
C34	O36	1.335992
C34	O35	1.188911
O36	H37	0.999377

Total SCF energy

	Value	Units
Total Energy	-1406.22078519	Eh
Nuclear Repulsion	1924.46900892	Eh
Electronic Energy	-3330.68979411	Eh
One Electron Energy	-5733.63405473	Eh
Two Electron Energy	2402.94426062	Eh
Potential Energy	-2806.83881591	Eh
Kinetic Energy	1400.61803071	Eh
Virial Ratio	2.00400020
Dispersion correction	-0.081687915	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.37928	-0.32375	2.05553
y	-13.03610	7.61337	-5.42272
z	-3.51236	3.50796	-0.00440
μ [Debye]			14.74049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22078519	Eh
Final Single Point Energy	-1406.30907675
Nuclear Repulsion	1924.46900892	Eh
Zero point vibrational energy	0.31032033	Eh
Dispersion correction	-0.081687915	Eh


Total enthalpy	-1405.9746395	Eh
Final Gibbs free energy	-1406.0397742	Eh

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