Pyrifluquinazon_CONF79_gas

Title:	Pyrifluquinazon_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351735
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_CONF79_gas
F	3.768874	2.329146	-0.985813
F	3.408751	2.660709	1.615543
F	5.173391	1.491088	1.240923
F	3.395635	0.546662	2.008286
F	3.339200	-0.254926	-2.076904
F	3.915356	-1.063091	-0.165326
F	5.248304	0.240183	-1.233701
O	-3.999044	0.835519	1.357704
O	-2.635084	2.546883	-2.054052
N	-2.272025	-0.616448	1.181768
N	-2.385031	1.203742	-0.249585
N	-2.683582	-1.407163	2.239004
N	-2.671848	-4.742458	-0.419398
C	-0.286600	0.109388	0.054602
C	-1.127399	-1.072309	0.414804
C	-0.968223	1.270334	-0.285342
C	1.819212	1.218980	-0.272151
C	3.330346	1.251245	-0.259343
C	1.094950	0.084978	0.075366
C	-0.253323	2.419383	-0.592284
C	1.130441	2.382288	-0.590851
C	-2.977899	0.480867	0.818006
C	3.845689	1.484385	1.179003
C	3.974458	0.019766	-0.944101
C	-3.158670	1.837271	-1.236461
C	-3.918742	-2.151542	1.995064
C	-3.782790	-2.962044	0.741313
C	-4.636916	1.549563	-1.276185
C	-4.473568	-2.635915	-0.415546
C	-2.895060	-4.033063	0.673353
C	-4.250575	-3.371082	-1.569401
C	-3.336430	-4.411176	-1.518670
H	-1.448735	-1.610172	-0.485152
H	-0.581420	-1.776480	1.037996
H	1.582314	-0.836932	0.360330
H	-0.751845	3.344291	-0.829276
H	1.662783	3.287517	-0.841167
H	-2.762796	-0.839053	3.073250
H	-4.803765	-1.512267	1.932836
H	-4.050552	-2.806110	2.860046
H	-4.868472	0.492498	-1.156861
H	-5.004204	1.885591	-2.242264
H	-5.163733	2.087737	-0.491193
H	-5.178912	-1.812799	-0.412049
H	-2.332132	-4.321022	1.556411
H	-4.769690	-3.141980	-2.489797
H	-3.131667	-5.005799	-2.401755

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	1.371837
F2	C23	1.328616
F3	C23	1.329162
F4	C23	1.330257
F5	C24	1.327498
F6	C24	1.335127
F7	C24	1.324815
O8	C22	1.208217
O9	C25	1.202558
N10	C15	1.451279
N10	N12	1.382880
N10	C22	1.354504
N11	C22	1.419081
N11	C25	1.404920
N11	C16	1.418823
N12	H38	1.012418
N12	C26	1.462610
N13	C32	1.326581
N13	C30	1.321805
C14	C19	1.381922
C14	C15	1.494355
C14	C16	1.388513
C15	H34	1.087345
C15	H33	1.096574
C16	C20	1.387663
C17	C18	1.511533
C17	C21	1.388978
C17	C19	1.389706
C18	C23	1.545565
C18	C24	1.549295
C19	H35	1.081039
C20	C21	1.384262
C20	H36	1.077100
C21	H37	1.079577
C25	C28	1.506508
C26	H39	1.093531
C26	C27	1.499096
C26	H40	1.092715
C27	C29	1.386311
C27	C30	1.392754
C28	H43	1.087833
C28	H42	1.086795
C28	H41	1.088689
C29	H44	1.083994
C29	C31	1.386210
C30	H45	1.086094
C31	C32	1.385652
C31	H46	1.081248
C32	H47	1.084133

Total SCF energy

	Value	Units
Total Energy	-1801.65379435	Eh
Nuclear Repulsion	3509.16026959	Eh
Electronic Energy	-5310.81406394	Eh
One Electron Energy	-9457.96768947	Eh
Two Electron Energy	4147.15362553	Eh
Potential Energy	-3596.73062287	Eh
Kinetic Energy	1795.07682852	Eh
Virial Ratio	2.00366389
Dispersion correction	-0.027711425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.32002	64.03272	-1.28730
y	-17.25110	16.66064	-0.59046
z	-0.83799	1.29396	0.45597
μ [Debye]			3.78181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65379435	Eh
Final Single Point Energy	-1801.68150578
Nuclear Repulsion	3509.16026959	Eh
Dispersion correction	-0.027711425	Eh

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