Pyrifluquinazon_CONF20_water

Title:	Pyrifluquinazon_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351677
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_CONF20_water
F	3.446481	0.723689	-1.529279
F	2.976342	2.779065	0.246275
F	4.780378	1.648886	0.508141
F	3.154365	1.397466	1.889386
F	2.827735	-1.783620	-0.831390
F	2.841374	-1.292705	1.265996
F	4.626549	-1.059360	0.089326
O	-4.711520	0.067404	-0.280484
O	-2.515552	3.007656	-2.126459
N	-3.040301	0.103317	1.245702
N	-2.780839	1.236450	-0.754640
N	-3.589685	-0.874799	2.060469
N	-1.310901	-2.814376	-1.406490
C	-0.834128	0.755195	0.544501
C	-1.794481	0.712590	1.686427
C	-1.380832	0.992874	-0.706310
C	1.359018	0.612592	-0.425354
C	2.864152	0.497568	-0.306530
C	0.527814	0.558039	0.689343
C	-0.572800	0.956666	-1.832385
C	0.793088	0.777134	-1.685633
C	-3.607000	0.432616	0.071972
C	3.456910	1.594589	0.609301
C	3.303168	-0.932243	0.072950
C	-3.273226	2.332832	-1.462610
C	-3.683179	-2.200295	1.436629
C	-2.420590	-2.539572	0.706728
C	-4.728850	2.674097	-1.350755
C	-1.231830	-2.815575	1.372302
C	-2.392483	-2.549554	-0.681871
C	-0.094843	-3.088347	0.631770
C	-0.185736	-3.073137	-0.752416
H	-1.404881	0.114255	2.504710
H	-1.978347	1.720250	2.072900
H	0.905469	0.382343	1.686861
H	-0.984894	1.060750	-2.824629
H	1.401434	0.774982	-2.577648
H	-4.504802	-0.577179	2.380164
H	-4.531518	-2.294185	0.754694
H	-3.853449	-2.907328	2.249772
H	-5.340456	1.970540	-1.913036
H	-4.870931	3.664370	-1.776228
H	-5.083556	2.682952	-0.321565
H	-1.197848	-2.822596	2.454904
H	-3.301446	-2.343980	-1.237971
H	0.844546	-3.318630	1.114190
H	0.682640	-3.293434	-1.360321

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	1.373082
F2	C23	1.328803
F3	C23	1.328439
F4	C23	1.330041
F5	C24	1.329929
F6	C24	1.329114
F7	C24	1.329573
O8	C22	1.215553
O9	C25	1.212499
N10	N12	1.386499
N10	C22	1.344332
N10	C15	1.455170
N11	C22	1.418442
N11	C16	1.421860
N11	C25	1.394891
N12	C26	1.467943
N12	H38	1.014013
N13	C30	1.328542
N13	C32	1.326939
C14	C19	1.383740
C14	C16	1.385606
C14	C15	1.492678
C15	H33	1.085993
C15	H34	1.094782
C16	C20	1.386460
C17	C19	1.391555
C17	C21	1.391278
C17	C18	1.514192
C18	C24	1.543081
C18	C23	1.547115
C19	H35	1.080988
C20	C21	1.385431
C20	H36	1.079446
C21	H37	1.079713
C25	C28	1.499271
C26	H39	1.092488
C26	H40	1.090912
C26	C27	1.497329
C27	C29	1.390078
C27	C30	1.388919
C28	H42	1.087132
C28	H41	1.088675
C28	H43	1.088635
C29	H44	1.083158
C29	C31	1.384027
C30	H45	1.085229
C31	H46	1.080838
C31	C32	1.387250
C32	H47	1.082662

Solvation input


CPCM Dielectric	-0.04437615Eh
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	-1801.67296699	Eh
Nuclear Repulsion	3692.56486418	Eh
Electronic Energy	-5494.23783117	Eh
One Electron Energy	-9825.27034221	Eh
Two Electron Energy	4331.03251104	Eh
Potential Energy	-3596.69297979	Eh
Kinetic Energy	1795.02001280	Eh
Virial Ratio	2.00370634
Dispersion correction	-0.032440742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.20805	53.32329	-0.88476
y	-7.15601	6.51081	-0.64520
z	1.53863	1.55356	3.09219
μ [Debye]			8.33800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67296699	Eh
Final Single Point Energy	-1801.70540773
CPCM Dielectric	-0.04437615	Eh
Nuclear Repulsion	3692.56486418	Eh
Dispersion correction	-0.032440742	Eh

Report data

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