Pyrifluquinazon_CONF21_water

Title:	Pyrifluquinazon_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351676
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_CONF21_water
F	3.430616	1.272509	1.285081
F	4.582471	-1.009432	0.423657
F	2.756677	-1.650383	-0.516130
F	2.816359	-1.299307	1.609665
F	4.737943	1.366707	-0.957575
F	2.915831	2.479125	-1.171520
F	3.126015	0.558107	-2.124934
O	-4.733870	0.222770	0.354524
O	-2.521781	3.582517	1.217690
N	-3.079959	-0.175842	-1.140063
N	-2.802930	1.480712	0.451808
N	-3.669848	-1.309293	-1.678694
N	-0.963059	-2.529322	1.799672
C	-0.864504	0.616249	-0.641163
C	-1.822651	0.260275	-1.728684
C	-1.405442	1.226043	0.479401
C	1.329243	0.757640	0.327009
C	2.832923	0.601800	0.245875
C	0.493776	0.365390	-0.715047
C	-0.594861	1.533860	1.561235
C	0.770059	1.311704	1.473908
C	-3.633724	0.470503	-0.099632
C	3.260234	-0.867944	0.432643
C	3.416523	1.256444	-1.029367
C	-3.286818	2.742947	0.792552
C	-3.708156	-2.449812	-0.759114
C	-2.363072	-2.690514	-0.146684
C	-4.740616	3.042193	0.582667
C	-1.302846	-3.222325	-0.871817
C	-2.124603	-2.352723	1.179153
C	-0.084466	-3.407560	-0.241830
C	0.032100	-3.052172	1.093847
H	-1.986487	1.117373	-2.390255
H	-1.440611	-0.553951	-2.337709
H	0.866004	-0.112609	-1.610085
H	-1.003169	1.942739	2.472844
H	1.382760	1.585966	2.319910
H	-4.607422	-1.084918	-1.992884
H	-4.011930	-3.310352	-1.356770
H	-4.451820	-2.337599	0.034018
H	-4.876987	4.115781	0.684880
H	-5.353271	2.547676	1.334744
H	-5.100029	2.737605	-0.398758
H	-1.432132	-3.495900	-1.911986
H	-2.926918	-1.929338	1.775486
H	0.759697	-3.831103	-0.767915
H	0.965000	-3.211233	1.619309

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	1.373695
F2	C23	1.329816
F3	C23	1.328891
F4	C23	1.329842
F5	C24	1.327954
F6	C24	1.328852
F7	C24	1.331291
O8	C22	1.215710
O9	C25	1.212807
N10	N12	1.386652
N10	C22	1.344215
N10	C15	1.455162
N11	C16	1.420771
N11	C22	1.419446
N11	C25	1.394092
N12	H38	1.013955
N12	C26	1.465564
N13	C32	1.327367
N13	C30	1.328689
C14	C19	1.383226
C14	C16	1.385686
C14	C15	1.492469
C15	H33	1.095050
C15	H34	1.086200
C16	C20	1.386419
C17	C21	1.391061
C17	C18	1.513910
C17	C19	1.392029
C18	C24	1.547705
C18	C23	1.541955
C19	H35	1.080801
C20	C21	1.385636
C20	H36	1.079319
C21	H37	1.079973
C25	C28	1.499043
C26	H40	1.093017
C26	C27	1.497417
C26	H39	1.090871
C27	C29	1.390223
C27	C30	1.388817
C28	H41	1.087031
C28	H42	1.088813
C28	H43	1.088644
C29	C31	1.384068
C29	H44	1.083287
C30	H45	1.085623
C31	H46	1.081094
C31	C32	1.387055
C32	H47	1.082457

Solvation input


CPCM Dielectric	-0.04473626Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1801.67456643	Eh
Nuclear Repulsion	3684.96361163	Eh
Electronic Energy	-5486.63817806	Eh
One Electron Energy	-9810.18742281	Eh
Two Electron Energy	4323.54924475	Eh
Potential Energy	-3596.69156103	Eh
Kinetic Energy	1795.01699460	Eh
Virial Ratio	2.00370892
Dispersion correction	-0.031927456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.91015	52.81959	-1.09057
y	-7.10449	5.64337	-1.46113
z	-1.17364	-1.58063	-2.75427
μ [Debye]			8.39573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67456643	Eh
Final Single Point Energy	-1801.70649389
CPCM Dielectric	-0.04473626	Eh
Nuclear Repulsion	3684.96361163	Eh
Dispersion correction	-0.031927456	Eh

Report data

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