Pyrifluquinazon_CONF57_gas

Title:	Pyrifluquinazon_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351747
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_CONF57_gas
F	3.508691	1.588520	-0.667049
F	2.921228	-0.007397	2.394868
F	2.974878	2.102371	1.972372
F	4.702005	0.886710	1.581544
F	2.708168	-1.703961	0.209382
F	4.547972	-0.868559	-0.520047
F	2.778675	-0.772412	-1.731389
O	-4.708361	0.636634	-0.603407
O	-2.516268	4.018573	-0.174321
N	-3.123897	-0.412109	0.617924
N	-2.769484	1.771663	-0.073527
N	-3.839161	-1.594716	0.679191
N	-0.488849	-4.240462	0.108850
C	-0.912532	0.483638	0.707322
C	-1.949443	-0.287895	1.458087
C	-1.370554	1.529577	-0.083020
C	1.351572	0.927752	0.031759
C	2.842407	0.676088	0.110973
C	0.434196	0.174941	0.756746
C	-0.468023	2.249454	-0.853465
C	0.882359	1.951695	-0.781615
C	-3.627993	0.646626	-0.061325
C	3.375961	0.912152	1.543596
C	3.232982	-0.695820	-0.482831
C	-3.267431	3.088736	-0.045009
C	-3.694198	-2.397040	-0.533082
C	-2.270418	-2.843328	-0.684255
C	-4.736998	3.294414	0.211478
C	-1.410880	-2.263225	-1.604541
C	-1.743802	-3.827694	0.148829
C	-0.092836	-2.687737	-1.660222
C	0.317469	-3.678062	-0.782636
H	-1.601907	-1.291282	1.691689
H	-2.194492	0.206467	2.406895
H	0.740477	-0.656368	1.374944
H	-0.794942	3.042845	-1.504684
H	1.563823	2.540530	-1.376422
H	-4.814516	-1.382898	0.850953
H	-4.024302	-1.869191	-1.434526
H	-4.350946	-3.261057	-0.408356
H	-5.124486	2.675588	1.018670
H	-5.325384	3.071465	-0.675875
H	-4.873015	4.341268	0.469872
H	-1.765551	-1.486079	-2.271303
H	-2.381681	-4.301883	0.889366
H	0.602948	-2.256472	-2.365109
H	1.340276	-4.036428	-0.796809

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	1.371782
F2	C23	1.333048
F3	C23	1.327154
F4	C23	1.326831
F5	C24	1.330766
F6	C24	1.326809
F7	C24	1.330849
O8	C22	1.208779
O9	C25	1.202316
N10	C15	1.449360
N10	C22	1.355143
N10	N12	1.383443
N11	C16	1.419754
N11	C25	1.408349
N11	C22	1.415237
N12	H38	1.012762
N12	C26	1.460939
N13	C32	1.327098
N13	C30	1.321697
C14	C16	1.388673
C14	C19	1.382539
C14	C15	1.494689
C15	H34	1.097579
C15	H33	1.087261
C16	C20	1.387938
C17	C19	1.390651
C17	C18	1.514001
C17	C21	1.389315
C18	C23	1.546873
C18	C24	1.545084
C19	H35	1.080302
C20	C21	1.384686
C20	H36	1.077233
C21	H37	1.079312
C25	C28	1.505894
C26	H40	1.092428
C26	C27	1.499725
C26	H39	1.095534
C27	C29	1.386453
C27	C30	1.392957
C28	H43	1.086817
C28	H41	1.088417
C28	H42	1.087796
C29	H44	1.083660
C29	C31	1.385839
C30	H45	1.086342
C31	H46	1.080264
C31	C32	1.385370
C32	H47	1.083864

Total SCF energy

	Value	Units
Total Energy	-1801.65621530	Eh
Nuclear Repulsion	3642.34962425	Eh
Electronic Energy	-5444.00583955	Eh
One Electron Energy	-9724.32341684	Eh
Two Electron Energy	4280.31757730	Eh
Potential Energy	-3596.73225963	Eh
Kinetic Energy	1795.07604433	Eh
Virial Ratio	2.00366568
Dispersion correction	-0.030306610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.64537	52.57088	-1.07449
y	-5.42324	5.13813	-0.28511
z	-5.56992	5.58859	0.01867
μ [Debye]			2.82605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.6562153	Eh
Final Single Point Energy	-1801.68652191
Nuclear Repulsion	3642.34962425	Eh
Dispersion correction	-0.030306610	Eh

Report data

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