Pyrifluquinazon_CONF76_gas

Title:	Pyrifluquinazon_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351737
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_CONF76_gas
F	3.773497	2.368544	-0.941019
F	3.390700	2.690178	1.659212
F	5.162859	1.529311	1.293549
F	3.383905	0.574514	2.043894
F	3.361549	-0.211513	-2.044868
F	3.922178	-1.027017	-0.131584
F	5.261613	0.284362	-1.181568
O	-4.008443	0.848218	1.326808
O	-2.607559	2.541450	-2.091953
N	-2.283464	-0.606016	1.153191
N	-2.382140	1.223991	-0.266741
N	-2.709784	-1.405046	2.198974
N	-2.585201	-4.770705	-0.404425
C	-0.284121	0.133283	0.056854
C	-1.124528	-1.053087	0.402577
C	-0.965385	1.292868	-0.287367
C	1.821395	1.250307	-0.246527
C	3.332343	1.287107	-0.221304
C	1.097482	0.113331	0.091610
C	-0.251509	2.445230	-0.583608
C	1.132093	2.412804	-0.568879
C	-2.984129	0.495866	0.792004
C	3.835888	1.517330	1.221516
C	3.985475	0.059554	-0.904951
C	-3.144243	1.850259	-1.266955
C	-3.935705	-2.152660	1.924655
C	-3.757622	-2.988334	0.692096
C	-4.626629	1.584849	-1.305025
C	-4.442045	-2.713727	-0.481717
C	-2.840350	-4.036525	0.664928
C	-4.186236	-3.476114	-1.611267
C	-3.246259	-4.490027	-1.519977
H	-1.428707	-1.590779	-0.503565
H	-0.583903	-1.755827	1.032276
H	1.585400	-0.807458	0.379233
H	-0.751715	3.368822	-0.822875
H	1.664203	3.320262	-0.811709
H	-2.810401	-0.840533	3.033415
H	-4.817387	-1.513811	1.820061
H	-4.099743	-2.790127	2.796965
H	-4.990518	1.928988	-2.269441
H	-5.144658	2.126992	-0.517025
H	-4.873074	0.530581	-1.188747
H	-5.167566	-1.908819	-0.511642
H	-2.280097	-4.283044	1.562202
H	-4.699935	-3.287315	-2.543838
H	-3.015168	-5.104629	-2.382773

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	1.371901
F2	C23	1.328662
F3	C23	1.328979
F4	C23	1.330224
F5	C24	1.327468
F6	C24	1.335193
F7	C24	1.324984
O8	C22	1.208051
O9	C25	1.202662
N10	C15	1.451353
N10	N12	1.383423
N10	C22	1.354818
N11	C22	1.418978
N11	C25	1.404792
N11	C16	1.418578
N12	H38	1.012468
N12	C26	1.461869
N13	C30	1.321982
N13	C32	1.326738
C14	C19	1.382184
C14	C15	1.494417
C14	C16	1.388253
C15	H34	1.087492
C15	H33	1.096691
C16	C20	1.387558
C17	C18	1.511607
C17	C21	1.389405
C17	C19	1.389641
C18	C23	1.545409
C18	C24	1.549465
C19	H35	1.081038
C20	C21	1.384060
C20	H36	1.077254
C21	H37	1.079624
C25	C28	1.506440
C26	H39	1.093815
C26	C27	1.499755
C26	H40	1.092793
C27	C29	1.386247
C27	C30	1.393137
C28	H42	1.087758
C28	H41	1.086713
C28	H43	1.088915
C29	C31	1.386562
C29	H44	1.084045
C30	H45	1.086166
C31	C32	1.385608
C31	H46	1.081305
C32	H47	1.084230

Total SCF energy

	Value	Units
Total Energy	-1801.65404555	Eh
Nuclear Repulsion	3505.82092530	Eh
Electronic Energy	-5307.47497085	Eh
One Electron Energy	-9451.30528120	Eh
Two Electron Energy	4143.83031035	Eh
Potential Energy	-3596.72394427	Eh
Kinetic Energy	1795.06989872	Eh
Virial Ratio	2.00366791
Dispersion correction	-0.027542049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.22663	63.91125	-1.31538
y	-17.62486	17.03195	-0.59290
z	-1.50940	1.94033	0.43093
μ [Debye]			3.82746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65404555	Eh
Final Single Point Energy	-1801.6815876
Nuclear Repulsion	3505.8209253	Eh
Dispersion correction	-0.027542049	Eh

Report data

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