Pyrifluquinazon_CONF22_water

Title:	Pyrifluquinazon_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351675
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_CONF22_water
F	3.290666	-0.560287	1.658038
F	3.566319	0.190150	-1.748763
F	2.846094	-1.615695	-0.823256
F	4.846644	-0.936471	-0.441592
F	5.121619	1.301860	1.121712
F	3.325620	2.100493	1.990187
F	3.757463	2.438435	-0.089080
O	-4.372172	-0.114519	-0.178457
O	-2.363106	3.474378	0.099513
N	-2.843284	-0.786322	1.355320
N	-2.560893	1.239031	0.292381
N	-3.378129	-2.058485	1.521976
N	-1.568686	-1.670000	-2.626411
C	-0.661602	0.195950	1.282444
C	-1.682021	-0.448796	2.164030
C	-1.154264	1.049893	0.309944
C	1.568090	0.529181	0.453893
C	3.051136	0.254551	0.578657
C	0.695097	-0.067856	1.355667
C	-0.299522	1.610253	-0.625934
C	1.058086	1.354459	-0.546622
C	-3.346463	0.068629	0.449950
C	3.595150	-0.533633	-0.633969
C	3.835343	1.547615	0.894595
C	-3.100970	2.519046	0.225128
C	-2.707969	-3.053793	0.680089
C	-2.693836	-2.725975	-0.784401
C	-4.585708	2.681103	0.343274
C	-3.793453	-2.978818	-1.597666
C	-1.609311	-2.076276	-1.360952
C	-3.763505	-2.570406	-2.918824
C	-2.633122	-1.912431	-3.381435
H	-1.294615	-1.364840	2.602692
H	-1.968826	0.211885	2.987851
H	1.045788	-0.743429	2.123280
H	-0.672049	2.231412	-1.426488
H	1.690445	1.808650	-1.294186
H	-4.369817	-2.018477	1.314501
H	-3.221736	-3.998070	0.860829
H	-1.687507	-3.174713	1.048589
H	-5.083925	2.379131	-0.576888
H	-4.795077	3.734150	0.513889
H	-5.010769	2.103639	1.162123
H	-4.663460	-3.486245	-1.197331
H	-0.719476	-1.884561	-0.768861
H	-4.598864	-2.749112	-3.581780
H	-2.586603	-1.568770	-4.408155

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	1.373462
F2	C23	1.329458
F3	C23	1.329576
F4	C23	1.328730
F5	C24	1.329091
F6	C24	1.328839
F7	C24	1.329377
O8	C22	1.216765
O9	C25	1.213623
N10	C15	1.454808
N10	C22	1.343066
N10	N12	1.390048
N11	C25	1.390915
N11	C22	1.418375
N11	C16	1.419397
N12	H38	1.013949
N12	C26	1.465785
N13	C30	1.329698
N13	C32	1.327350
C14	C15	1.494706
C14	C16	1.384807
C14	C19	1.384047
C15	H33	1.087035
C15	H34	1.094275
C16	C20	1.385805
C17	C18	1.513411
C17	C21	1.393635
C17	C19	1.389880
C18	C24	1.544931
C18	C23	1.545201
C19	H35	1.081024
C20	C21	1.383770
C20	H36	1.079584
C21	H37	1.079361
C25	C28	1.498222
C26	C27	1.500798
C26	H39	1.090084
C26	H40	1.091676
C27	C29	1.390858
C27	C30	1.389501
C28	H42	1.087131
C28	H43	1.088419
C28	H41	1.089085
C29	C31	1.383169
C29	H44	1.083818
C30	H45	1.085879
C31	C32	1.387338
C31	H46	1.081328
C32	H47	1.083707

Solvation input


CPCM Dielectric	-0.04816386Eh
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	-1801.67511206	Eh
Nuclear Repulsion	3604.76876441	Eh
Electronic Energy	-5406.44387647	Eh
One Electron Energy	-9650.16709057	Eh
Two Electron Energy	4243.72321410	Eh
Potential Energy	-3596.68699126	Eh
Kinetic Energy	1795.01187920	Eh
Virial Ratio	2.00371208
Dispersion correction	-0.029649749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.50946	58.80382	-1.70565
y	-10.66492	8.57214	-2.09278
z	-2.14324	3.52653	1.38329
μ [Debye]			7.71068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67511206	Eh
Final Single Point Energy	-1801.70476181
CPCM Dielectric	-0.04816386	Eh
Nuclear Repulsion	3604.76876441	Eh
Dispersion correction	-0.029649749	Eh

Report data

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