fenquinotrione_CONF18_gas

Title:	fenquinotrione_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376935
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
fenquinotrione_CONF18_gas
Cl	-2.168307	-4.244567	-0.514790
O	-4.644555	2.036556	1.487691
O	-1.131228	1.284553	-1.519816
O	-3.100705	0.189356	1.913996
O	0.200342	1.436394	1.234233
O	6.183961	1.766918	0.487237
N	1.107940	-0.455207	0.342806
N	-1.460467	-1.500918	0.221152
C	-2.832077	1.617783	0.070413
C	-3.242530	4.190347	-1.060824
C	-4.413656	3.563845	-0.318834
C	-2.541018	3.153194	-1.924298
C	-3.994374	2.367880	0.488854
C	-2.073041	1.949132	-1.136960
C	-2.447868	0.549306	0.864955
C	-1.258937	-0.292457	0.562989
C	0.058608	0.339307	0.751737
C	0.928501	-1.756764	-0.093122
C	-0.378999	-2.273368	-0.108181
C	2.410381	0.124723	0.365337
C	1.999777	-2.553293	-0.497790
C	-0.577216	-3.603431	-0.505095
C	2.822413	0.912255	-0.691402
C	3.257116	-0.092001	1.443587
C	1.764207	-3.855388	-0.887641
C	0.482623	-4.396049	-0.889355
C	4.087232	1.482724	-0.687533
C	4.517749	0.466994	1.454804
C	4.943115	1.261775	0.388314
C	6.655027	2.606939	-0.535499
H	-3.593605	5.017755	-1.678595
H	-2.535749	4.615451	-0.343692
H	-5.170941	3.224655	-1.035934
H	-4.911881	4.272424	0.343661
H	-1.681644	3.573031	-2.447687
H	-3.227655	2.789598	-2.698400
H	3.004917	-2.158346	-0.504461
H	2.148636	1.090268	-1.519629
H	2.925290	-0.699656	2.275365
H	2.597121	-4.471285	-1.198550
H	0.314475	-5.419064	-1.192713
H	4.381386	2.097897	-1.526186
H	5.184078	0.305769	2.291619
H	6.711672	2.092769	-1.500021
H	7.658124	2.912658	-0.247660
H	6.037658	3.503037	-0.651191
H	-3.889826	0.835520	1.988164

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.715436
O2	C13	1.237007
O3	C14	1.214601
O4	C15	1.286953
O4	H47	1.022615
O5	C17	1.206852
O6	C30	1.404823
O6	C29	1.343374
N7	C20	1.425896
N7	C18	1.384298
N7	C17	1.378251
N8	C16	1.271945
N8	C19	1.369201
C9	C14	1.464130
C9	C15	1.385841
C9	C13	1.445224
C10	H31	1.090641
C10	C12	1.520984
C10	C11	1.521378
C10	H32	1.092946
C11	H33	1.096705
C11	C13	1.502827
C11	H34	1.090510
C12	C14	1.512835
C12	H36	1.096771
C12	H35	1.090286
C15	C16	1.487718
C16	C17	1.473322
C18	C21	1.394936
C18	C19	1.405938
C19	C22	1.402105
C20	C24	1.388003
C20	C23	1.380824
C21	C25	1.379467
C21	H37	1.079969
C22	C26	1.378099
C23	C27	1.387522
C23	H38	1.082416
C24	H39	1.082224
C24	C28	1.379056
C25	H40	1.081545
C25	C26	1.390962
C26	H41	1.080213
C27	H42	1.080881
C27	C29	1.392408
C28	H43	1.081780
C28	C29	1.396429
C30	H46	1.094313
C30	H45	1.087437
C30	H44	1.094478

Total SCF energy

	Value	Units
Total Energy	-1794.53860052	Eh
Nuclear Repulsion	3026.57582291	Eh
Electronic Energy	-4821.11442343	Eh
One Electron Energy	-8473.07810473	Eh
Two Electron Energy	3651.96368130	Eh
Potential Energy	-3583.05083741	Eh
Kinetic Energy	1788.51223689	Eh
Virial Ratio	2.00336948
Dispersion correction	-0.025001009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26632	-15.86932	1.39701
y	27.13109	-26.24724	0.88385
z	-8.37817	7.07933	-1.29884
μ [Debye]			5.34371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.53860052	Eh
Final Single Point Energy	-1794.56360153
Nuclear Repulsion	3026.57582291	Eh
Dispersion correction	-0.025001009	Eh

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