Pyrifluquinazon_CONF65_gas

Title:	Pyrifluquinazon_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351742
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_CONF65_gas
F	3.677424	-0.738516	-0.079564
F	5.394668	0.916309	-1.171244
F	4.105740	2.621445	-0.956059
F	3.522701	0.974295	-2.218118
F	5.287803	0.661526	1.569182
F	3.358298	0.226114	2.407638
F	3.831111	2.229833	1.776717
O	-3.918471	0.572270	1.651279
O	-2.402350	3.083935	-1.110814
N	-2.371703	-0.944310	1.000612
N	-2.278238	1.216942	0.164349
N	-2.871208	-1.951237	1.808499
N	-4.558030	-2.966335	-2.333777
C	-0.304840	-0.120179	0.104461
C	-1.261935	-1.269426	0.125005
C	-0.862307	1.151711	0.119920
C	1.909870	0.820059	0.082048
C	3.407421	0.596416	0.096843
C	1.067987	-0.284709	0.094824
C	-0.029077	2.262990	0.136366
C	1.344689	2.090957	0.111517
C	-2.946688	0.282035	0.994999
C	4.126049	1.295402	-1.080223
C	3.992290	0.941911	1.484987
C	-2.987980	2.188339	-0.562552
C	-4.163613	-2.474418	1.370099
C	-4.039195	-3.082892	0.005787
C	-4.480498	2.025397	-0.687592
C	-3.261062	-4.212608	-0.220935
C	-4.660868	-2.507508	-1.094666
C	-3.150978	-4.707573	-1.507266
C	-3.818252	-4.045092	-2.530323
H	-1.617793	-1.497839	-0.886891
H	-0.795530	-2.169892	0.518022
H	1.468294	-1.288466	0.094378
H	-0.429883	3.261734	0.173894
H	1.956187	2.980054	0.126207
H	-2.928644	-1.612955	2.761284
H	-4.956705	-1.720777	1.374492
H	-4.442740	-3.237693	2.100590
H	-4.782035	0.998642	-0.889890
H	-4.805840	2.656401	-1.510484
H	-4.988246	2.342739	0.220533
H	-2.747359	-4.692150	0.603613
H	-5.278884	-1.623384	-0.961326
H	-2.560792	-5.588050	-1.721379
H	-3.749977	-4.403125	-3.551642

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	1.373341
F2	C23	1.327174
F3	C23	1.331998
F4	C23	1.327382
F5	C24	1.328179
F6	C24	1.328757
F7	C24	1.330349
O8	C22	1.208016
O9	C25	1.202350
N10	C15	1.450508
N10	N12	1.384229
N10	C22	1.354460
N11	C16	1.418129
N11	C25	1.405607
N11	C22	1.418047
N12	H38	1.012686
N12	C26	1.461583
N13	C30	1.325328
N13	C32	1.322731
C14	C15	1.495734
C14	C19	1.382685
C14	C16	1.388781
C15	H34	1.087582
C15	H33	1.096695
C16	C20	1.389059
C17	C18	1.514231
C17	C19	1.389044
C17	C21	1.391215
C18	C23	1.546122
C18	C24	1.545439
C19	H35	1.080636
C20	H36	1.076821
C20	C21	1.384719
C21	H37	1.079184
C25	C28	1.506584
C26	C27	1.499022
C26	H40	1.092757
C26	H39	1.094070
C27	C30	1.388719
C27	C29	1.390378
C28	H41	1.089071
C28	H42	1.086814
C28	H43	1.087752
C29	H44	1.083389
C29	C31	1.382663
C30	H45	1.086922
C31	H46	1.081390
C31	C32	1.389526
C32	H47	1.084408

Total SCF energy

	Value	Units
Total Energy	-1801.65554401	Eh
Nuclear Repulsion	3477.44143820	Eh
Electronic Energy	-5279.09698222	Eh
One Electron Energy	-9394.64042506	Eh
Two Electron Energy	4115.54344284	Eh
Potential Energy	-3596.71319066	Eh
Kinetic Energy	1795.05764665	Eh
Virial Ratio	2.00367559
Dispersion correction	-0.026993084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.36281	64.86229	-0.50052
y	-20.98591	19.41460	-1.57131
z	-2.76726	3.43871	0.67145
μ [Debye]			4.52582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65554401	Eh
Final Single Point Energy	-1801.6825371
Nuclear Repulsion	3477.4414382	Eh
Dispersion correction	-0.026993084	Eh

Report data

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