pefurazoate_CONF1114_gas

Title:	pefurazoate_CONF1114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435633
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1114_gas
O	0.200364	-1.768385	0.459725
O	-2.625727	0.264574	-1.650964
O	0.151969	-0.824381	-1.561888
O	-0.348728	3.898022	-0.574336
N	-0.294717	1.651217	-0.221700
N	1.531968	2.788817	-1.176062
N	3.531267	3.552081	-1.710452
C	0.510176	0.585111	0.357858
C	0.409010	0.531639	1.885891
C	-1.718035	1.656778	0.110179
C	0.241822	-0.736801	-0.368382
C	0.229454	2.842305	-0.635082
C	0.767482	1.862183	2.532544
C	-2.406098	0.419828	-0.331626
C	-0.033511	-3.063122	-0.103121
C	-0.263301	-4.031985	1.034936
C	-2.880196	-0.657303	0.342910
C	0.923498	-4.174028	1.988895
C	2.099076	1.846360	-2.012105
C	2.444952	3.801295	-1.053581
C	-3.417397	-1.539838	-0.639679
C	-3.223940	-0.922044	-1.828601
C	3.324155	2.343584	-2.321359
C	0.676224	-5.218120	3.030311
C	0.611120	-4.990539	4.334890
H	1.556767	0.806832	0.130952
H	-0.581891	0.205415	2.208317
H	1.099801	-0.234568	2.239733
H	-2.166791	2.529410	-0.361502
H	-1.871509	1.777493	1.186042
H	0.059404	2.654667	2.288556
H	0.782317	1.766974	3.617736
H	1.757923	2.201433	2.223239
H	0.829084	-3.359577	-0.707265
H	-0.903617	-3.023185	-0.761257
H	-0.492444	-5.004134	0.588131
H	-1.154379	-3.738712	1.596185
H	-2.848777	-0.807018	1.409847
H	1.137602	-3.217143	2.468942
H	1.814788	-4.441347	1.410139
H	1.571291	0.963608	-2.330165
H	2.244146	4.678825	-0.459650
H	-3.886846	-2.495928	-0.479569
H	-3.459430	-1.196790	-2.843229
H	4.069064	1.901712	-2.963468
H	0.525351	-6.230898	2.665692
H	0.418335	-5.785276	5.042383
H	0.750710	-3.998487	4.747058

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.323497
O1	C15	1.431027
O2	C14	1.346474
O2	C22	1.340700
O3	C11	1.200083
O4	C12	1.205207
N5	C10	1.461509
N5	C12	1.365405
N5	C8	1.456133
N6	C20	1.368814
N6	C19	1.381595
N6	C12	1.411405
N7	C23	1.369879
N7	C20	1.293703
C8	C9	1.532312
C8	H26	1.093618
C8	C11	1.531956
C9	H28	1.090628
C9	C13	1.522173
C9	H27	1.091909
C10	H30	1.093438
C10	H29	1.088738
C10	C14	1.482790
C13	H33	1.091665
C13	H32	1.089462
C13	H31	1.090383
C14	C17	1.356458
C15	C16	1.512175
C15	H35	1.091706
C15	H34	1.094050
C16	H36	1.094173
C16	H37	1.093174
C16	C18	1.529283
C17	H38	1.077848
C17	C21	1.425810
C18	H39	1.091748
C18	H40	1.095817
C18	C24	1.495266
C19	C23	1.357825
C19	H41	1.076555
C20	H42	1.078488
C21	C22	1.353747
C21	H43	1.077091
C22	H44	1.077224
C23	H45	1.078167
C24	C25	1.325880
C24	H46	1.086936
C25	H48	1.083298
C25	H47	1.081351

Total SCF energy

	Value	Units
Total Energy	-1164.99807720	Eh
Nuclear Repulsion	2319.25872244	Eh
Electronic Energy	-3484.25679964	Eh
One Electron Energy	-6194.48586450	Eh
Two Electron Energy	2710.22906486	Eh
Potential Energy	-2325.07724015	Eh
Kinetic Energy	1160.07916295	Eh
Virial Ratio	2.00424015
Dispersion correction	-0.027623142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80888	-1.76684	-0.95796
y	-22.45407	20.13317	-2.32089
z	21.28981	-19.98485	1.30496
μ [Debye]			7.19250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9980772	Eh
Final Single Point Energy	-1165.02570034
Nuclear Repulsion	2319.25872244	Eh
Dispersion correction	-0.027623142	Eh

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