Pyrifluquinazon_CONF28_water

Title:	Pyrifluquinazon_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351669
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_CONF28_water
F	3.616270	1.266870	1.221904
F	2.831900	-1.260888	1.383179
F	4.575843	-1.087112	0.139252
F	2.652403	-1.465992	-0.750594
F	3.254437	2.634260	-1.217867
F	3.428142	0.734517	-2.220556
F	5.001746	1.422347	-0.930317
O	-4.297966	-0.365531	0.216289
O	-2.718051	3.142111	1.680931
N	-2.740041	-0.087553	-1.409409
N	-2.661900	1.246231	0.468192
N	-3.116752	-1.201317	-2.150492
N	-3.313540	-3.646131	1.550404
C	-0.674219	0.944002	-0.800045
C	-1.631489	0.703882	-1.921175
C	-1.242703	1.220331	0.433501
C	1.509202	0.956892	0.193666
C	2.999047	0.714008	0.127333
C	0.694649	0.801687	-0.922825
C	-0.442762	1.362857	1.556003
C	0.930983	1.234632	1.428662
C	-3.314161	0.195685	-0.229260
C	3.278578	-0.803872	0.217391
C	3.683866	1.384010	-1.086649
C	-3.342394	2.288480	1.085741
C	-2.298920	-2.378393	-1.837905
C	-2.223415	-2.714989	-0.376920
C	-4.834837	2.344653	0.956098
C	-1.169022	-2.288945	0.419407
C	-3.261885	-3.396842	0.249929
C	-1.213417	-2.529311	1.785106
C	-2.306834	-3.202380	2.300348
H	-1.995899	1.645347	-2.343124
H	-1.157780	0.148020	-2.726485
H	1.086686	0.553251	-1.898950
H	-0.867537	1.534487	2.533696
H	1.533258	1.336898	2.319759
H	-4.097317	-1.385630	-1.972415
H	-1.295189	-2.210516	-2.232738
H	-2.728698	-3.201920	-2.408288
H	-5.309561	1.615642	1.611479
H	-5.179589	2.158885	-0.060044
H	-5.161135	3.336598	1.258361
H	-0.318414	-1.780930	-0.020011
H	-4.098188	-3.756917	-0.341610
H	-0.415396	-2.201372	2.436960
H	-2.370490	-3.404833	3.362862

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	1.372846
F2	C23	1.329453
F3	C23	1.330123
F4	C23	1.329471
F5	C24	1.328440
F6	C24	1.331533
F7	C24	1.327674
O8	C22	1.217107
O9	C25	1.213565
N10	C15	1.455047
N10	C22	1.342605
N10	N12	1.389815
N11	C16	1.419857
N11	C25	1.389504
N11	C22	1.419694
N12	H38	1.013504
N12	C26	1.466993
N13	C30	1.325160
N13	C32	1.331461
C14	C16	1.386062
C14	C19	1.381712
C14	C15	1.493638
C15	H33	1.094163
C15	H34	1.087155
C16	C20	1.385724
C17	C21	1.391651
C17	C19	1.390733
C17	C18	1.510970
C18	C23	1.546030
C18	C24	1.546490
C19	H35	1.080848
C20	C21	1.385580
C20	H36	1.079710
C21	H37	1.080392
C25	C28	1.499116
C26	C27	1.501158
C26	H40	1.090065
C26	H39	1.091582
C27	C30	1.391504
C27	C29	1.388306
C28	H43	1.087101
C28	H41	1.089194
C28	H42	1.088994
C29	C31	1.387401
C29	H44	1.083836
C30	H45	1.085806
C31	H46	1.081340
C31	C32	1.383494
C32	H47	1.083501

Solvation input


CPCM Dielectric	-0.04953002Eh
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	-1801.67381782	Eh
Nuclear Repulsion	3650.10135982	Eh
Electronic Energy	-5451.77517765	Eh
One Electron Energy	-9738.93106617	Eh
Two Electron Energy	4287.15588853	Eh
Potential Energy	-3596.69179866	Eh
Kinetic Energy	1795.01798084	Eh
Virial Ratio	2.00370795
Dispersion correction	-0.031076840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.92020	54.38900	0.46880
y	-7.18832	6.96232	-0.22599
z	1.66824	-3.93605	-2.26780
μ [Debye]			5.91414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67381782	Eh
Final Single Point Energy	-1801.70489466
CPCM Dielectric	-0.04953002	Eh
Nuclear Repulsion	3650.10135982	Eh
Dispersion correction	-0.031076840	Eh

Report data

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