Pyrifluquinazon_CONF49_water

Title:	Pyrifluquinazon_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351657
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_CONF49_water
F	3.270555	0.116349	-1.674194
F	3.044251	1.946142	1.304579
F	3.148308	2.609859	-0.741017
F	4.800244	1.550890	0.119876
F	3.194309	-0.766041	1.708661
F	4.600397	-1.157757	0.134631
F	2.633880	-2.004104	0.038303
O	-4.766427	0.363584	-0.179425
O	-2.369029	3.547812	-1.212221
N	-3.078928	-0.118841	1.251913
N	-2.764399	1.493764	-0.373531
N	-3.700836	-1.228716	1.803605
N	-0.326357	-3.582472	0.317217
C	-0.838978	0.540592	0.669900
C	-1.780662	0.257054	1.794654
C	-1.389429	1.144082	-0.448267
C	1.310305	0.486733	-0.404258
C	2.813289	0.309190	-0.392106
C	0.506842	0.216507	0.699122
C	-0.616240	1.346375	-1.581257
C	0.729429	1.025459	-1.550258
C	-3.635863	0.550054	0.226918
C	3.472549	1.623473	0.088375
C	3.318996	-0.923569	0.392785
C	-3.176178	2.772608	-0.744688
C	-3.836218	-2.357475	0.876091
C	-2.535282	-2.649730	0.193506
C	-4.605277	3.166100	-0.523857
C	-2.293099	-2.241241	-1.111113
C	-1.506363	-3.307948	0.857704
C	-1.059610	-2.504739	-1.685424
C	-0.114486	-3.179920	-0.932855
H	-1.426076	-0.569546	2.403981
H	-1.877964	1.130420	2.447657
H	0.892901	-0.226916	1.606204
H	-1.041639	1.746741	-2.488980
H	1.313861	1.210920	-2.439753
H	-4.611822	-0.962529	2.160638
H	-4.612255	-2.203776	0.122450
H	-4.148205	-3.209363	1.481711
H	-5.257416	2.682671	-1.249494
H	-4.679624	4.241771	-0.661309
H	-4.966000	2.916202	0.472280
H	-3.062194	-1.726660	-1.674918
H	-1.655395	-3.642024	1.879537
H	-0.835354	-2.198835	-2.697759
H	0.847749	-3.422993	-1.366072

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	1.374783
F2	C23	1.329175
F3	C23	1.328902
F4	C23	1.330051
F5	C24	1.331124
F6	C24	1.327959
F7	C24	1.327628
O8	C22	1.215755
O9	C25	1.212855
N10	C22	1.344698
N10	C15	1.456489
N10	N12	1.386707
N11	C16	1.420706
N11	C22	1.417948
N11	C25	1.393830
N12	C26	1.467211
N12	H38	1.014014
N13	C32	1.330270
N13	C30	1.326614
C14	C16	1.384736
C14	C19	1.384600
C14	C15	1.494066
C15	H34	1.094828
C15	H33	1.086406
C16	C20	1.386510
C17	C19	1.391410
C17	C18	1.513483
C17	C21	1.393183
C18	C23	1.546876
C18	C24	1.546444
C19	H35	1.080955
C20	C21	1.383753
C20	H36	1.079453
C21	H37	1.080351
C25	C28	1.498641
C26	H40	1.090791
C26	C27	1.497922
C26	H39	1.092626
C27	C29	1.388361
C27	C30	1.390354
C28	H42	1.086963
C28	H41	1.088824
C28	H43	1.088512
C29	H44	1.083594
C29	C31	1.385915
C30	H45	1.085339
C31	C32	1.384012
C31	H46	1.081060
C32	H47	1.082893

Solvation input


CPCM Dielectric	-0.04289363Eh
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	-1801.67244210	Eh
Nuclear Repulsion	3679.74854174	Eh
Electronic Energy	-5481.42098385	Eh
One Electron Energy	-9799.65222003	Eh
Two Electron Energy	4318.23123618	Eh
Potential Energy	-3596.68901843	Eh
Kinetic Energy	1795.01657633	Eh
Virial Ratio	2.00370797
Dispersion correction	-0.031908232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.95770	54.06199	-1.89571
y	-6.20846	5.78760	-0.42086
z	-0.72983	1.63060	0.90077
μ [Debye]			5.44100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.6724421	Eh
Final Single Point Energy	-1801.70435033
CPCM Dielectric	-0.04289363	Eh
Nuclear Repulsion	3679.74854174	Eh
Dispersion correction	-0.031908232	Eh

Report data

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