Pyrifluquinazon_CONF21_gas

Title:	Pyrifluquinazon_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351757
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_gas
F	3.475023	1.252714	1.247280
F	4.608162	-1.036251	0.341410
F	2.773028	-1.634544	-0.605904
F	2.841821	-1.328477	1.526541
F	4.790262	1.344780	-1.009923
F	2.991769	2.502946	-1.184210
F	3.148464	0.595400	-2.175212
O	-4.712880	0.217101	0.252854
O	-2.597238	3.440321	1.497942
N	-3.025721	-0.194294	-1.191663
N	-2.777176	1.462354	0.412672
N	-3.619746	-1.315053	-1.739821
N	-1.145430	-2.497238	1.900966
C	-0.826152	0.617855	-0.681410
C	-1.775749	0.249993	-1.774241
C	-1.375614	1.230424	0.436390
C	1.373868	0.768482	0.276158
C	2.876857	0.601849	0.197642
C	0.531656	0.372862	-0.757129
C	-0.553122	1.554259	1.506498
C	0.811197	1.334135	1.413286
C	-3.602764	0.462714	-0.156703
C	3.290016	-0.876132	0.360478
C	3.467415	1.269698	-1.067896
C	-3.310409	2.661027	0.923723
C	-3.732847	-2.447184	-0.814806
C	-2.428599	-2.682388	-0.117021
C	-4.765244	2.964179	0.675613
C	-1.316057	-3.181219	-0.783307
C	-2.275906	-2.357254	1.225492
C	-0.128863	-3.332009	-0.090362
C	-0.096783	-2.974669	1.251518
H	-1.939392	1.102695	-2.445298
H	-1.389911	-0.568688	-2.376213
H	0.909112	-0.111917	-1.645691
H	-0.951022	1.981346	2.411477
H	1.428223	1.617718	2.252456
H	-4.530746	-1.070883	-2.109120
H	-4.001388	-3.312422	-1.425600
H	-4.526370	-2.314200	-0.074209
H	-4.912654	4.018857	0.892584
H	-5.405555	2.376917	1.330001
H	-5.080047	2.764026	-0.347027
H	-1.383625	-3.449310	-1.831429
H	-3.121143	-1.960986	1.781322
H	0.756063	-3.725096	-0.571116
H	0.815373	-3.083244	1.825367

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	1.372286
F2	C23	1.327972
F3	C23	1.332801
F4	C23	1.328607
F5	C24	1.326244
F6	C24	1.326902
F7	C24	1.335124
O8	C22	1.208478
O9	C25	1.202347
N10	N12	1.381826
N10	C22	1.354910
N10	C15	1.448868
N11	C16	1.420820
N11	C22	1.416003
N11	C25	1.407952
N12	H38	1.012878
N12	C26	1.466344
N13	C32	1.322643
N13	C30	1.324325
C14	C19	1.381810
C14	C16	1.388030
C14	C15	1.493766
C15	H33	1.097359
C15	H34	1.086959
C16	C20	1.387982
C17	C21	1.389108
C17	C18	1.514235
C17	C19	1.390510
C18	C24	1.548020
C18	C23	1.543258
C19	H35	1.080290
C20	C21	1.385103
C20	H36	1.076901
C21	H37	1.079512
C25	C28	1.506653
C26	H40	1.093548
C26	C27	1.497761
C26	H39	1.092621
C27	C29	1.389431
C27	C30	1.389737
C28	H41	1.086808
C28	H42	1.087703
C28	H43	1.088556
C29	C31	1.382874
C29	H44	1.083973
C30	H45	1.086463
C31	H46	1.081081
C31	C32	1.389015
C32	H47	1.083107

Total SCF energy

	Value	Units
Total Energy	-1801.65368132	Eh
Nuclear Repulsion	3679.66661147	Eh
Electronic Energy	-5481.32029279	Eh
One Electron Energy	-9799.49424441	Eh
Two Electron Energy	4318.17395163	Eh
Potential Energy	-3596.72506557	Eh
Kinetic Energy	1795.07138425	Eh
Virial Ratio	2.00366687
Dispersion correction	-0.031620877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.30901	53.46873	-0.84028
y	-6.98034	6.20062	-0.77973
z	-0.54078	-1.07965	-1.62043
μ [Debye]			5.04522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65368132	Eh
Final Single Point Energy	-1801.68530219
Nuclear Repulsion	3679.66661147	Eh
Dispersion correction	-0.031620877	Eh

Report data

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