Pyrifluquinazon_CONF43_water

Title:	Pyrifluquinazon_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351658
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_CONF43_water
F	3.013524	-0.500468	-1.767580
F	4.919831	1.391011	-1.268564
F	3.565358	2.463529	0.016132
F	3.060384	2.140031	-2.047118
F	4.732812	-1.084585	0.032382
F	2.807200	-1.532155	0.869959
F	3.899336	0.202089	1.534979
O	-4.450531	-0.153883	0.443791
O	-2.330688	3.350228	1.050853
N	-3.029833	-0.358080	-1.310837
N	-2.629285	1.259376	0.277912
N	-3.599336	-1.532574	-1.788610
N	-3.124892	-3.034150	2.378915
C	-0.827094	0.550137	-1.108095
C	-1.921694	0.207227	-2.067136
C	-1.233149	1.070801	0.107922
C	1.448631	0.547585	-0.346294
C	2.905255	0.274958	-0.639947
C	0.512009	0.289815	-1.339407
C	-0.311724	1.304352	1.116471
C	1.027668	1.050176	0.882623
C	-3.456376	0.197786	-0.165479
C	3.635962	1.590410	-0.982625
C	3.603221	-0.544177	0.472891
C	-3.114500	2.474745	0.748046
C	-2.862342	-2.728714	-1.363482
C	-2.468916	-2.752736	0.085942
C	-4.596078	2.676356	0.830499
C	-1.188432	-2.404479	0.493074
C	-3.391128	-3.063521	1.080376
C	-0.894546	-2.359172	1.847975
C	-1.896926	-2.675775	2.747563
H	-2.251231	1.087521	-2.627312
H	-1.588084	-0.532986	-2.790608
H	0.797201	-0.128829	-2.294570
H	-0.620044	1.654945	2.090128
H	1.718051	1.241592	1.690871
H	-4.559335	-1.568926	-1.468254
H	-1.968016	-2.819761	-1.982550
H	-3.502655	-3.575407	-1.611137
H	-4.781864	3.731773	1.013351
H	-5.020638	2.104267	1.654041
H	-5.111148	2.384436	-0.083412
H	-0.425278	-2.177839	-0.241723
H	-4.399621	-3.355088	0.803715
H	0.091796	-2.085710	2.197551
H	-1.701901	-2.647045	3.813160

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	1.372794
F2	C23	1.330354
F3	C23	1.328472
F4	C23	1.329104
F5	C24	1.327428
F6	C24	1.329441
F7	C24	1.331401
O8	C22	1.217877
O9	C25	1.213476
N10	C22	1.342673
N10	C15	1.455861
N10	N12	1.389977
N11	C22	1.416915
N11	C25	1.390533
N11	C16	1.419032
N12	H38	1.012693
N12	C26	1.467871
N13	C32	1.331253
N13	C30	1.325876
C14	C19	1.383644
C14	C16	1.383716
C14	C15	1.495158
C15	H34	1.087485
C15	H33	1.094216
C16	C20	1.385908
C17	C19	1.389237
C17	C21	1.392855
C17	C18	1.510732
C18	C24	1.548079
C18	C23	1.543300
C19	H35	1.081172
C20	C21	1.383207
C20	H36	1.079808
C21	H37	1.080062
C25	C28	1.497504
C26	C27	1.502062
C26	H40	1.090056
C26	H39	1.091492
C27	C30	1.391388
C27	C29	1.388049
C28	H41	1.087132
C28	H42	1.088925
C28	H43	1.088920
C29	C31	1.387148
C29	H44	1.083373
C30	H45	1.085638
C31	H46	1.081599
C31	C32	1.383568
C32	H47	1.083678

Solvation input


CPCM Dielectric	-0.04874747Eh
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	-1801.67335156	Eh
Nuclear Repulsion	3641.47364591	Eh
Electronic Energy	-5443.14699747	Eh
One Electron Energy	-9722.01008822	Eh
Two Electron Energy	4278.86309075	Eh
Potential Energy	-3596.70301467	Eh
Kinetic Energy	1795.02966310	Eh
Virial Ratio	2.00370116
Dispersion correction	-0.031179171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.48428	55.63412	0.14984
y	-9.09946	8.26852	-0.83094
z	2.66283	-4.73123	-2.06840
μ [Debye]			5.67863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67335156	Eh
Final Single Point Energy	-1801.70453073
CPCM Dielectric	-0.04874747	Eh
Nuclear Repulsion	3641.47364591	Eh
Dispersion correction	-0.031179171	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License