Pyrifluquinazon_CONF64_gas

Title:	Pyrifluquinazon_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351743
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_CONF64_gas
F	3.788962	2.529933	0.274918
F	3.852929	-0.950966	0.009988
F	3.466613	0.171373	1.808268
F	5.285404	0.486776	0.714803
F	4.981913	1.300866	-1.910142
F	3.207694	2.449368	-2.297849
F	3.126087	0.299778	-2.345771
O	-4.141903	0.692272	-1.153986
O	-2.590120	3.061566	1.696684
N	-2.398844	-0.713861	-0.843847
N	-2.417908	1.340162	0.234244
N	-2.884995	-1.667683	-1.721951
N	-3.684793	-3.493425	2.396776
C	-0.337808	0.206304	-0.042506
C	-1.183684	-1.022936	-0.117469
C	-1.003697	1.410869	0.149113
C	1.779746	1.343445	-0.074759
C	3.284492	1.356669	-0.224638
C	1.036995	0.172588	-0.170043
C	-0.273089	2.590356	0.206846
C	1.107995	2.545617	0.104610
C	-3.082578	0.435580	-0.633003
C	3.989016	0.244427	0.589932
C	3.666563	1.343967	-1.722759
C	-3.139268	2.161581	1.118469
C	-4.017587	-2.423108	-1.190862
C	-3.587437	-3.201756	0.016883
C	-4.588140	1.830927	1.367886
C	-2.638833	-4.214813	-0.070746
C	-4.070021	-2.890161	1.281049
C	-2.231937	-4.857714	1.083705
C	-2.783700	-4.456425	2.294375
H	-0.680031	-1.821921	-0.656808
H	-1.412912	-1.398966	0.886764
H	1.506012	-0.786830	-0.336411
H	-0.757615	3.544195	0.326981
H	1.650731	3.477495	0.160530
H	-3.132566	-1.216082	-2.593650
H	-4.331162	-3.101258	-1.988334
H	-4.878787	-1.792657	-0.947698
H	-4.878154	2.330517	2.288516
H	-4.772350	0.762767	1.471975
H	-5.218574	2.193836	0.558939
H	-2.221289	-4.486596	-1.032947
H	-4.809379	-2.101647	1.394090
H	-1.499330	-5.652894	1.055227
H	-2.482224	-4.934992	3.219656

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	1.371348
F2	C23	1.335597
F3	C23	1.327624
F4	C23	1.324744
F5	C24	1.329329
F6	C24	1.327856
F7	C24	1.330635
O8	C22	1.208091
O9	C25	1.202443
N10	N12	1.384625
N10	C22	1.353943
N10	C15	1.449057
N11	C22	1.418511
N11	C25	1.406038
N11	C16	1.418534
N12	H38	1.012469
N12	C26	1.461331
N13	C32	1.322809
N13	C30	1.325585
C14	C19	1.381118
C14	C15	1.494040
C14	C16	1.389641
C15	H33	1.087626
C15	H34	1.096553
C16	C20	1.388636
C17	C21	1.388755
C17	C18	1.512250
C17	C19	1.389843
C18	C24	1.546126
C18	C23	1.548212
C19	H35	1.080804
C20	C21	1.385585
C20	H36	1.076572
C21	H37	1.079855
C25	C28	1.506908
C26	C27	1.499990
C26	H40	1.094652
C26	H39	1.092785
C27	C29	1.390616
C27	C30	1.388558
C28	H43	1.087909
C28	H41	1.086857
C28	H42	1.088914
C29	H44	1.083531
C29	C31	1.382622
C30	H45	1.086822
C31	C32	1.389675
C31	H46	1.081589
C32	H47	1.084463

Total SCF energy

	Value	Units
Total Energy	-1801.65491086	Eh
Nuclear Repulsion	3498.93932665	Eh
Electronic Energy	-5300.59423751	Eh
One Electron Energy	-9437.53386101	Eh
Two Electron Energy	4136.93962351	Eh
Potential Energy	-3596.72241068	Eh
Kinetic Energy	1795.06749982	Eh
Virial Ratio	2.00366973
Dispersion correction	-0.027069183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.47430	61.00745	-0.46685
y	-20.04576	18.48834	-1.55742
z	7.21648	-8.02827	-0.81179
μ [Debye]			4.61916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65491086	Eh
Final Single Point Energy	-1801.68198004
Nuclear Repulsion	3498.93932665	Eh
Dispersion correction	-0.027069183	Eh

Report data

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