Pyrifluquinazon_CONF40_gas

Title:	Pyrifluquinazon_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351752
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15F7N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Pyrifluquinazon_CONF40_gas
F	3.440646	1.253214	1.281356
F	4.512214	-1.083017	0.500872
F	2.708861	-1.662977	-0.511569
F	2.688964	-1.297354	1.613072
F	3.073033	2.475483	-1.150743
F	3.097766	0.557447	-2.132718
F	4.793795	1.203794	-0.980863
O	-4.755082	0.483381	0.379097
O	-2.533346	3.816613	0.987840
N	-3.086472	-0.248012	-0.957922
N	-2.783126	1.677494	0.295317
N	-3.760851	-1.395446	-1.333080
N	-0.374602	-3.979769	-0.454650
C	-0.868021	0.597450	-0.647398
C	-1.844304	0.054191	-1.641206
C	-1.388700	1.413091	0.348236
C	1.340855	0.828266	0.277674
C	2.837906	0.595913	0.237833
C	0.481901	0.299831	-0.680742
C	-0.549498	1.893208	1.344014
C	0.804734	1.607035	1.295702
C	-3.639621	0.611317	-0.068381
C	3.199890	-0.890025	0.453450
C	3.468156	1.213654	-1.033273
C	-3.275958	2.967111	0.572625
C	-3.784185	-2.413921	-0.282826
C	-2.385392	-2.795169	0.097410
C	-4.724551	3.260804	0.282378
C	-1.775407	-2.284946	1.234402
C	-1.625234	-3.634918	-0.711334
C	-0.463635	-2.631547	1.513077
C	0.190074	-3.485172	0.638639
H	-2.010135	0.770172	-2.456366
H	-1.483098	-0.869733	-2.086139
H	0.837924	-0.344034	-1.471775
H	-0.928049	2.494393	2.153878
H	1.435629	2.012044	2.072270
H	-4.704291	-1.153819	-1.611813
H	-4.312587	-3.271899	-0.704403
H	-4.340434	-2.096322	0.604923
H	-4.841539	4.341145	0.299463
H	-5.372630	2.824552	1.039445
H	-5.057106	2.881888	-0.682300
H	-2.323176	-1.625511	1.897586
H	-2.061747	-4.051075	-1.615179
H	0.042251	-2.249013	2.388091
H	1.212726	-3.788572	0.828870

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C18	1.372691
F2	C23	1.327286
F3	C23	1.330348
F4	C23	1.331047
F5	C24	1.327454
F6	C24	1.332882
F7	C24	1.326711
O8	C22	1.208659
O9	C25	1.202302
N10	C22	1.354881
N10	C15	1.449546
N10	N12	1.382800
N11	C16	1.420258
N11	C25	1.408153
N11	C22	1.415130
N12	H38	1.012993
N12	C26	1.463171
N13	C32	1.326185
N13	C30	1.322456
C14	C16	1.388403
C14	C19	1.382743
C14	C15	1.495297
C15	H33	1.097549
C15	H34	1.087231
C16	C20	1.387929
C17	C21	1.389348
C17	C18	1.515499
C17	C19	1.391261
C18	C24	1.547427
C18	C23	1.544518
C19	H35	1.080300
C20	C21	1.384981
C20	H36	1.077313
C21	H37	1.079407
C25	C28	1.506294
C26	H39	1.092274
C26	C27	1.498850
C26	H40	1.094706
C27	C29	1.387501
C27	C30	1.391792
C28	H43	1.088473
C28	H41	1.086791
C28	H42	1.087875
C29	H44	1.083844
C29	C31	1.385113
C30	H45	1.086585
C31	C32	1.385876
C31	H46	1.080695
C32	H47	1.083539

Total SCF energy

	Value	Units
Total Energy	-1801.65585591	Eh
Nuclear Repulsion	3658.68726986	Eh
Electronic Energy	-5460.34312577	Eh
One Electron Energy	-9757.14298429	Eh
Two Electron Energy	4296.79985852	Eh
Potential Energy	-3596.71852169	Eh
Kinetic Energy	1795.06266578	Eh
Virial Ratio	2.00367296
Dispersion correction	-0.031006860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.54875	53.35320	-1.19555
y	-5.22336	5.02012	-0.20324
z	1.88902	-2.18995	-0.30093
μ [Debye]			3.17593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65585591	Eh
Final Single Point Energy	-1801.68686277
Nuclear Repulsion	3658.68726986	Eh
Dispersion correction	-0.031006860	Eh

Report data

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