Pyrifluquinazon_CONF38_water

Title:	Pyrifluquinazon_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351662
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_CONF38_water
F	3.443762	1.255526	1.278862
F	4.501285	-1.087509	0.516571
F	2.695646	-1.665589	-0.496751
F	2.676390	-1.293266	1.627099
F	4.780932	1.202186	-0.969965
F	3.053401	2.461297	-1.160395
F	3.097979	0.536121	-2.127278
O	-4.736437	0.413547	0.490750
O	-2.451149	3.815865	0.893677
N	-3.115280	-0.185286	-0.971587
N	-2.785255	1.640061	0.410486
N	-3.776481	-1.324603	-1.406561
N	-0.335532	-3.917166	-0.591699
C	-0.880527	0.630089	-0.621409
C	-1.865682	0.151708	-1.637216
C	-1.391282	1.368489	0.433578
C	1.330142	0.818822	0.304681
C	2.827378	0.592139	0.245463
C	0.472779	0.344983	-0.684684
C	-0.558161	1.777022	1.463347
C	0.798915	1.511015	1.388707
C	-3.639294	0.586904	-0.003852
C	3.187235	-0.892382	0.466347
C	3.453623	1.200416	-1.031068
C	-3.242694	2.942562	0.607785
C	-3.771662	-2.405457	-0.419394
C	-2.369863	-2.768984	-0.037790
C	-4.701188	3.235692	0.421324
C	-1.787683	-2.290768	1.128605
C	-1.587581	-3.570596	-0.861224
C	-0.478091	-2.637975	1.422191
C	0.201080	-3.454812	0.534194
H	-2.033599	0.914478	-2.405034
H	-1.503190	-0.742476	-2.136955
H	0.822566	-0.236761	-1.525914
H	-0.945731	2.292777	2.328931
H	1.425961	1.857021	2.196806
H	-4.730301	-1.083760	-1.652815
H	-4.268405	-3.250652	-0.897413
H	-4.343358	-2.167748	0.481750
H	-5.292508	2.817084	1.233716
H	-5.093189	2.844617	-0.516424
H	-4.827300	4.315269	0.426794
H	-2.355833	-1.660644	1.803060
H	-2.005646	-3.959208	-1.784416
H	0.004383	-2.289545	2.324690
H	1.217130	-3.764575	0.745132

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	1.374018
F2	C23	1.329408
F3	C23	1.329311
F4	C23	1.330044
F5	C24	1.328716
F6	C24	1.329182
F7	C24	1.330206
O8	C22	1.215897
O9	C25	1.212821
N10	C22	1.344388
N10	C15	1.455377
N10	N12	1.387239
N11	C16	1.420368
N11	C22	1.417815
N11	C25	1.394520
N12	H38	1.014110
N12	C26	1.463819
N13	C32	1.330172
N13	C30	1.326794
C14	C16	1.385317
C14	C19	1.384459
C14	C15	1.493734
C15	H33	1.095244
C15	H34	1.086602
C16	C20	1.386151
C17	C21	1.391562
C17	C18	1.515456
C17	C19	1.392278
C18	C24	1.546517
C18	C23	1.543402
C19	H35	1.080946
C20	C21	1.384914
C20	H36	1.079560
C21	H37	1.079783
C25	C28	1.499299
C26	C27	1.497603
C26	H40	1.093345
C26	H39	1.090693
C27	C30	1.390176
C27	C29	1.388561
C28	H43	1.086932
C28	H41	1.088519
C28	H42	1.089025
C29	H44	1.083854
C29	C31	1.386282
C30	H45	1.085394
C31	C32	1.384570
C31	H46	1.081059
C32	H47	1.082961

Solvation input


CPCM Dielectric	-0.04310101Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1801.67562313	Eh
Nuclear Repulsion	3666.52660261	Eh
Electronic Energy	-5468.20222574	Eh
One Electron Energy	-9772.51868214	Eh
Two Electron Energy	4304.31645640	Eh
Potential Energy	-3596.68027311	Eh
Kinetic Energy	1795.00464998	Eh
Virial Ratio	2.00371641
Dispersion correction	-0.031429473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.51114	52.84444	-1.66671
y	-5.17062	4.66555	-0.50507
z	1.83875	-2.38322	-0.54447
μ [Debye]			4.63797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67562313	Eh
Final Single Point Energy	-1801.7070526
CPCM Dielectric	-0.04310101	Eh
Nuclear Repulsion	3666.52660261	Eh
Dispersion correction	-0.031429473	Eh

Report data

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