Pyrifluquinazon_CONF197_water

Title:	Pyrifluquinazon_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351678
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_CONF197_water
F	2.710302	-1.106755	-0.984592
F	3.364044	2.296396	-0.452706
F	2.871148	1.221147	-2.250563
F	4.708884	0.802542	-1.221587
F	4.497947	-1.018492	0.832824
F	2.612631	-1.087036	1.850898
F	3.733936	0.749559	1.788496
O	-4.725219	0.416110	0.658201
O	-4.482933	3.129498	0.174266
N	-3.313147	-0.313514	-0.958880
N	-2.799164	1.617470	0.201816
N	-3.974118	-1.514136	-1.174249
N	-0.286669	-3.695914	-0.385978
C	-1.033657	0.426108	-0.865155
C	-2.129651	-0.044531	-1.765387
C	-1.421595	1.280080	0.155536
C	1.224655	0.469002	-0.046693
C	2.663893	0.040706	-0.230673
C	0.283640	0.021374	-0.969700
C	-0.502914	1.695078	1.105451
C	0.822046	1.307676	0.988151
C	-3.710189	0.537265	0.004142
C	3.426140	1.109605	-1.048132
C	3.391930	-0.329057	1.086024
C	-3.289550	2.918869	0.229763
C	-3.826548	-2.466099	-0.070575
C	-2.380309	-2.702604	0.243102
C	-2.290564	4.034554	0.289454
C	-1.783853	-2.152559	1.369696
C	-1.574666	-3.459607	-0.600391
C	-0.438690	-2.387413	1.607355
C	0.264914	-3.161576	0.700001
H	-2.350668	0.704532	-2.532649
H	-1.855963	-0.964034	-2.274613
H	0.553259	-0.646088	-1.776256
H	-0.802569	2.313443	1.939301
H	1.512733	1.668193	1.736284
H	-4.956471	-1.328765	-1.343533
H	-4.300549	-3.389838	-0.405566
H	-4.345801	-2.153723	0.839187
H	-2.784215	4.952047	-0.020939
H	-1.421727	3.867520	-0.344244
H	-1.937406	4.176841	1.311180
H	-2.368185	-1.550993	2.056244
H	-2.001697	-3.907534	-1.491936
H	0.052258	-1.978427	2.478966
H	1.315672	-3.372914	0.857271

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	1.373759
F2	C23	1.329233
F3	C23	1.329021
F4	C23	1.330341
F5	C24	1.327669
F6	C24	1.329237
F7	C24	1.331859
O8	C22	1.213572
O9	C25	1.213098
N10	C22	1.344946
N10	C15	1.457212
N10	N12	1.387357
N11	C16	1.419038
N11	C25	1.391006
N11	C22	1.426844
N12	H38	1.013922
N12	C26	1.464960
N13	C32	1.330079
N13	C30	1.326933
C14	C16	1.386209
C14	C19	1.382031
C14	C15	1.494363
C15	H33	1.094822
C15	H34	1.086141
C16	C20	1.385112
C17	C18	1.512842
C17	C21	1.391535
C17	C19	1.392057
C18	C23	1.546546
C18	C24	1.549340
C19	H35	1.081079
C20	C21	1.385409
C20	H36	1.080497
C21	H37	1.080150
C25	C28	1.498763
C26	H39	1.090958
C26	C27	1.498644
C26	H40	1.093101
C27	C29	1.388353
C27	C30	1.390538
C28	H43	1.090362
C28	H42	1.088279
C28	H41	1.087119
C29	H44	1.083824
C29	C31	1.386038
C30	H45	1.085286
C31	H46	1.080743
C31	C32	1.384803
C32	H47	1.083277

Solvation input


CPCM Dielectric	-0.05551266Eh
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	-1801.67184585	Eh
Nuclear Repulsion	3684.98271364	Eh
Electronic Energy	-5486.65455949	Eh
One Electron Energy	-9808.69471347	Eh
Two Electron Energy	4322.04015398	Eh
Potential Energy	-3596.68054418	Eh
Kinetic Energy	1795.00869834	Eh
Virial Ratio	2.00371204
Dispersion correction	-0.032598943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.98089	48.25107	1.27018
y	-3.22139	3.69520	0.47381
z	1.37307	-1.37805	-0.00498
μ [Debye]			3.44588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67184585	Eh
Final Single Point Energy	-1801.70444479
CPCM Dielectric	-0.05551266	Eh
Nuclear Repulsion	3684.98271364	Eh
Dispersion correction	-0.032598943	Eh

Report data

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