Pyrifluquinazon_CONF14_gas

Title:	Pyrifluquinazon_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351760
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_CONF14_gas
F	2.712428	-1.225698	-0.737997
F	3.306790	2.226834	-0.687118
F	2.910756	0.869607	-2.311293
F	4.725950	0.684451	-1.178713
F	4.499428	-0.907441	1.070039
F	2.611457	-0.803961	2.078562
F	3.756287	0.994079	1.743337
O	-4.788026	0.485330	0.464017
O	-2.437292	3.765991	0.767331
N	-3.278197	-0.329735	-1.008393
N	-2.805546	1.625040	0.136124
N	-3.946671	-1.524187	-1.204275
N	-0.415036	-2.393328	1.545189
C	-1.010268	0.401785	-0.853795
C	-2.076373	-0.084913	-1.781403
C	-1.423680	1.293797	0.126779
C	1.235968	0.463114	-0.002923
C	2.672383	0.011032	-0.138637
C	0.303519	-0.019709	-0.912964
C	-0.505220	1.763478	1.054511
C	0.816421	1.360048	0.971460
C	-3.721493	0.570141	-0.097662
C	3.429295	0.967306	-1.090517
C	3.400511	-0.178843	1.214468
C	-3.232752	2.933907	0.419774
C	-3.804763	-2.442988	-0.074272
C	-2.353863	-2.729952	0.172796
C	-4.687208	3.269241	0.219400
C	-1.592777	-3.469335	-0.724405
C	-1.701474	-2.214359	1.285968
C	-0.247413	-3.660698	-0.468724
C	0.293551	-3.100550	0.681534
H	-2.267399	0.650872	-2.572350
H	-1.796704	-1.018247	-2.261637
H	0.585121	-0.734411	-1.673532
H	-0.796575	2.435657	1.843762
H	1.501007	1.762832	1.702421
H	-4.923708	-1.333217	-1.389373
H	-4.333338	-3.356930	-0.354573
H	-4.272736	-2.067876	0.841557
H	-5.104469	2.856987	-0.697256
H	-4.765328	4.352821	0.190847
H	-5.289775	2.896105	1.044851
H	-2.052373	-3.886183	-1.612830
H	-2.257368	-1.624629	2.009346
H	0.375891	-4.233888	-1.141234
H	1.343480	-3.234546	0.912795

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	1.374895
F2	C23	1.328213
F3	C23	1.329933
F4	C23	1.330075
F5	C24	1.326399
F6	C24	1.326664
F7	C24	1.334925
O8	C22	1.208374
O9	C25	1.202463
N10	C22	1.354887
N10	C15	1.449780
N10	N12	1.382730
N11	C16	1.421043
N11	C22	1.416484
N11	C25	1.405737
N12	H38	1.012587
N12	C26	1.463298
N13	C32	1.322179
N13	C30	1.324443
C14	C16	1.388568
C14	C19	1.381012
C14	C15	1.494628
C15	H33	1.097027
C15	H34	1.086256
C16	C20	1.387392
C17	C18	1.511980
C17	C21	1.389220
C17	C19	1.389516
C18	C23	1.547078
C18	C24	1.548262
C19	H35	1.081001
C20	C21	1.384337
C20	H36	1.076861
C21	H37	1.079443
C25	C28	1.506002
C26	H39	1.092360
C26	C27	1.499500
C26	H40	1.094738
C27	C30	1.389460
C27	C29	1.389571
C28	H42	1.086768
C28	H43	1.087974
C28	H41	1.088264
C29	H44	1.083646
C29	C31	1.382750
C30	H45	1.086313
C31	C32	1.389065
C31	H46	1.081353
C32	H47	1.083415

Total SCF energy

	Value	Units
Total Energy	-1801.65384569	Eh
Nuclear Repulsion	3682.24346574	Eh
Electronic Energy	-5483.89731143	Eh
One Electron Energy	-9804.91740835	Eh
Two Electron Energy	4321.02009691	Eh
Potential Energy	-3596.74379616	Eh
Kinetic Energy	1795.08995047	Eh
Virial Ratio	2.00365658
Dispersion correction	-0.032080378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.81884	53.63975	-1.17909
y	-7.80404	6.78183	-1.02221
z	-3.06757	1.82209	-1.24547
μ [Debye]			5.07493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65384569	Eh
Final Single Point Energy	-1801.68592607
Nuclear Repulsion	3682.24346574	Eh
Dispersion correction	-0.032080378	Eh

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