Pyrifluquinazon_CONF32_water

Title:	Pyrifluquinazon_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351667
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_CONF32_water
F	3.547495	0.253945	-1.585595
F	3.446999	2.792382	-0.869207
F	5.060155	1.780983	0.119846
F	3.294304	2.324144	1.226566
F	3.363376	-0.401543	1.842464
F	4.780408	-0.959424	0.328682
F	2.773657	-1.719636	0.241292
O	-4.339355	-0.333856	-0.003583
O	-2.595989	2.829824	-1.985190
N	-2.670105	0.021458	1.490007
N	-2.609006	1.097067	-0.547937
N	-3.090338	-0.952019	2.387792
N	-3.721404	-3.814501	-0.945761
C	-0.583513	0.864798	0.681446
C	-1.500426	0.803648	1.859454
C	-1.193322	0.997661	-0.555803
C	1.559947	0.698843	-0.385600
C	3.063651	0.544390	-0.333915
C	0.787236	0.716113	0.771673
C	-0.436547	0.956575	-1.715799
C	0.938491	0.816819	-1.624194
C	-3.292505	0.199891	0.313379
C	3.735375	1.880212	0.053869
C	3.506664	-0.651238	0.542179
C	-3.247848	2.101250	-1.267428
C	-2.393327	-2.227351	2.188108
C	-2.440987	-2.740322	0.779023
C	-4.725773	2.275912	-1.096299
C	-1.432534	-2.462816	-0.134133
C	-3.556877	-3.427364	0.311055
C	-1.597183	-2.845028	-1.457830
C	-2.758268	-3.509276	-1.812565
H	-1.018443	0.316572	2.703645
H	-1.796218	1.805631	2.184880
H	1.215298	0.604982	1.757615
H	-0.898297	1.006516	-2.690229
H	1.508279	0.787021	-2.540922
H	-4.091439	-1.069367	2.287194
H	-2.854023	-2.933555	2.878994
H	-1.356923	-2.102739	2.506936
H	-5.036322	2.250031	-0.053824
H	-5.272075	1.500236	-1.630557
H	-5.001479	3.238606	-1.518922
H	-0.527682	-1.956146	0.182365
H	-4.360097	-3.672663	0.999207
H	-0.840416	-2.632508	-2.200556
H	-2.916314	-3.820126	-2.838640

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	1.373014
F2	C23	1.329392
F3	C23	1.330128
F4	C23	1.329224
F5	C24	1.331773
F6	C24	1.327774
F7	C24	1.330153
O8	C22	1.217064
O9	C25	1.212816
N10	C15	1.454806
N10	C22	1.343009
N10	N12	1.389342
N11	C22	1.419141
N11	C25	1.390744
N11	C16	1.419192
N12	C26	1.467028
N12	H38	1.012963
N13	C30	1.325342
N13	C32	1.331218
C14	C16	1.385751
C14	C19	1.381738
C14	C15	1.494045
C15	H34	1.094242
C15	H33	1.087294
C16	C20	1.385636
C17	C19	1.391640
C17	C21	1.390770
C17	C18	1.512499
C18	C24	1.547038
C18	C23	1.544671
C19	H35	1.080587
C20	C21	1.385154
C20	H36	1.079454
C21	H37	1.079785
C25	C28	1.498017
C26	C27	1.500310
C26	H39	1.090086
C26	H40	1.091473
C27	C29	1.388467
C27	C30	1.391485
C28	H43	1.086924
C28	H42	1.088830
C28	H41	1.088055
C29	H44	1.084271
C29	C31	1.387577
C30	H45	1.085766
C31	C32	1.383901
C31	H46	1.081436
C32	H47	1.083714

Solvation input


CPCM Dielectric	-0.04929004Eh
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	-1801.67427096	Eh
Nuclear Repulsion	3622.96922204	Eh
Electronic Energy	-5424.64349300	Eh
One Electron Energy	-9684.85104461	Eh
Two Electron Energy	4260.20755161	Eh
Potential Energy	-3596.69336675	Eh
Kinetic Energy	1795.01909579	Eh
Virial Ratio	2.00370758
Dispersion correction	-0.030435053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.66695	56.19931	0.53236
y	-10.00812	9.98267	-0.02545
z	0.77996	1.44288	2.22284
μ [Debye]			5.81015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67427096	Eh
Final Single Point Energy	-1801.70470601
CPCM Dielectric	-0.04929004	Eh
Nuclear Repulsion	3622.96922204	Eh
Dispersion correction	-0.030435053	Eh

Report data

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