Pyrifluquinazon_CONF41_water

Title:	Pyrifluquinazon_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351659
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_CONF41_water
F	3.438985	1.278964	1.262042
F	4.487977	-1.085024	0.550066
F	2.676266	-1.680192	-0.441124
F	2.666923	-1.247066	1.672040
F	3.080187	2.438243	-1.197252
F	3.098903	0.494164	-2.130401
F	4.790428	1.159963	-0.983932
O	-4.727995	0.446083	0.501459
O	-2.458680	3.882736	0.678640
N	-3.113003	-0.229291	-0.933636
N	-2.783623	1.677929	0.333941
N	-3.784630	-1.381688	-1.314304
N	-0.356749	-3.973343	-0.506521
C	-0.880546	0.609365	-0.640010
C	-1.868489	0.073373	-1.624301
C	-1.388967	1.412806	0.367484
C	1.329715	0.839661	0.279478
C	2.825457	0.597658	0.239018
C	0.471424	0.315409	-0.683788
C	-0.553828	1.884727	1.368449
C	0.801442	1.605503	1.314330
C	-3.634893	0.596035	-0.009415
C	3.174989	-0.883182	0.498368
C	3.463275	1.173899	-1.046258
C	-3.247508	2.987415	0.459561
C	-3.771943	-2.422287	-0.285658
C	-2.365899	-2.793760	0.071633
C	-4.710981	3.257848	0.280602
C	-1.750279	-2.294223	1.211222
C	-1.612261	-3.621833	-0.752539
C	-0.436994	-2.647489	1.480488
C	0.212284	-3.490839	0.594822
H	-2.041653	0.793134	-2.431182
H	-1.506243	-0.845605	-2.077204
H	0.819830	-0.316529	-1.488342
H	-0.940844	2.457578	2.198212
H	1.429883	1.998537	2.099574
H	-4.739866	-1.146033	-1.559192
H	-4.295572	-3.276860	-0.715677
H	-4.314772	-2.138873	0.620045
H	-5.111225	2.816269	-0.631426
H	-4.848308	4.335740	0.234510
H	-5.287495	2.873613	1.121337
H	-2.295771	-1.642364	1.883758
H	-2.056937	-4.028673	-1.655315
H	0.071001	-2.282965	2.362376
H	1.231418	-3.804042	0.785710

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	1.373744
F2	C23	1.329417
F3	C23	1.329133
F4	C23	1.329680
F5	C24	1.329707
F6	C24	1.330478
F7	C24	1.328689
O8	C22	1.215874
O9	C25	1.213196
N10	C22	1.344514
N10	C15	1.455142
N10	N12	1.387087
N11	C16	1.420028
N11	C25	1.394892
N11	C22	1.418819
N12	H38	1.013893
N12	C26	1.463257
N13	C32	1.330250
N13	C30	1.326799
C14	C16	1.385299
C14	C19	1.384251
C14	C15	1.494037
C15	H33	1.095034
C15	H34	1.086676
C16	C20	1.386397
C17	C21	1.391584
C17	C18	1.515733
C17	C19	1.392618
C18	C24	1.546221
C18	C23	1.543477
C19	H35	1.080759
C20	C21	1.384793
C20	H36	1.080021
C21	H37	1.079825
C25	C28	1.498971
C26	H39	1.090596
C26	C27	1.497534
C26	H40	1.093291
C27	C29	1.388232
C27	C30	1.390300
C28	H43	1.089422
C28	H42	1.087582
C28	H41	1.089487
C29	H44	1.083876
C29	C31	1.386369
C30	H45	1.085477
C31	C32	1.384632
C31	H46	1.081047
C32	H47	1.083129

Solvation input


CPCM Dielectric	-0.04301960Eh
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	-1801.67580670	Eh
Nuclear Repulsion	3662.23916948	Eh
Electronic Energy	-5463.91497617	Eh
One Electron Energy	-9763.91319878	Eh
Two Electron Energy	4299.99822260	Eh
Potential Energy	-3596.67267927	Eh
Kinetic Energy	1794.99687258	Eh
Virial Ratio	2.00372086
Dispersion correction	-0.031243500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.46603	52.81787	-1.64816
y	-5.20461	4.65141	-0.55321
z	1.89454	-2.36553	-0.47099
μ [Debye]			4.57827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.6758067	Eh
Final Single Point Energy	-1801.7070502
CPCM Dielectric	-0.0430196	Eh
Nuclear Repulsion	3662.23916948	Eh
Dispersion correction	-0.031243500	Eh

Report data

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