Pyrifluquinazon_CONF27_gas

Title:	Pyrifluquinazon_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351755
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_CONF27_gas
F	3.375091	0.067738	1.610044
F	4.605127	-1.209149	-0.276707
F	3.145978	-0.746259	-1.782679
F	2.621767	-2.005981	-0.115797
F	4.855887	1.509487	-0.216542
F	3.260359	2.575351	0.743005
F	3.063734	1.972209	-1.315594
O	-4.730631	0.317944	0.222135
O	-2.445219	3.160456	1.998026
N	-3.031346	0.034314	-1.240327
N	-2.728199	1.394531	0.611168
N	-3.671782	-0.957416	-1.960623
N	-1.277806	-2.764651	1.450218
C	-0.801794	0.635987	-0.585471
C	-1.749803	0.499231	-1.733164
C	-1.344824	1.071248	0.615043
C	1.374070	0.475950	0.424587
C	2.874348	0.293209	0.352172
C	0.545865	0.343375	-0.683672
C	-0.539262	1.142302	1.742675
C	0.810435	0.855342	1.637295
C	-3.597541	0.554908	-0.124412
C	3.323493	-0.935057	-0.473778
C	3.533650	1.609125	-0.125091
C	-3.194667	2.529822	1.300717
C	-3.856513	-2.207471	-1.216468
C	-2.570094	-2.611732	-0.564919
C	-4.624595	2.957118	1.096265
C	-1.482943	-3.065787	-1.301375
C	-2.401335	-2.481823	0.808191
C	-0.302797	-3.361881	-0.644847
C	-0.252237	-3.192809	0.733283
H	-1.859367	1.454098	-2.263137
H	-1.395609	-0.234080	-2.453397
H	0.925121	0.024817	-1.644077
H	-0.941561	1.422865	2.701662
H	1.417282	0.935345	2.526611
H	-4.563578	-0.611693	-2.294412
H	-4.168569	-2.955274	-1.949439
H	-4.646422	-2.142573	-0.462904
H	-5.307960	2.313814	1.646299
H	-4.935626	2.940392	0.053359
H	-4.712031	3.971190	1.477336
H	-1.564444	-3.184432	-2.375698
H	-3.227159	-2.128607	1.419680
H	0.561774	-3.724617	-1.183032
H	0.655606	-3.416686	1.280980

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	1.372524
F2	C23	1.325349
F3	C23	1.334308
F4	C23	1.329454
F5	C24	1.329136
F6	C24	1.327355
F7	C24	1.330394
O8	C22	1.208362
O9	C25	1.202336
N10	C22	1.355309
N10	C15	1.449617
N10	N12	1.382936
N11	C16	1.420652
N11	C25	1.407820
N11	C22	1.414850
N12	H38	1.013035
N12	C26	1.466468
N13	C32	1.322538
N13	C30	1.324578
C14	C16	1.387648
C14	C19	1.382552
C14	C15	1.494865
C15	H33	1.097564
C15	H34	1.087168
C16	C20	1.387636
C17	C18	1.513100
C17	C21	1.390066
C17	C19	1.389870
C18	C24	1.547286
C18	C23	1.546791
C19	H35	1.080598
C20	C21	1.383883
C20	H36	1.077133
C21	H37	1.079605
C25	C28	1.506345
C26	H40	1.093630
C26	C27	1.497604
C26	H39	1.092627
C27	C29	1.389399
C27	C30	1.389528
C28	H43	1.086831
C28	H41	1.087826
C28	H42	1.088427
C29	H44	1.083923
C29	C31	1.382550
C30	H45	1.086584
C31	H46	1.081066
C31	C32	1.389383
C32	H47	1.083638

Total SCF energy

	Value	Units
Total Energy	-1801.65283775	Eh
Nuclear Repulsion	3675.47058071	Eh
Electronic Energy	-5477.12341846	Eh
One Electron Energy	-9791.14757701	Eh
Two Electron Energy	4314.02415854	Eh
Potential Energy	-3596.72657296	Eh
Kinetic Energy	1795.07373522	Eh
Virial Ratio	2.00366509
Dispersion correction	-0.031605198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.99454	54.12393	-0.87060
y	-6.97996	6.46386	-0.51610
z	-2.10970	0.37720	-1.73251
μ [Debye]			5.10002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65283775	Eh
Final Single Point Energy	-1801.68444295
Nuclear Repulsion	3675.47058071	Eh
Dispersion correction	-0.031605198	Eh

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