Pyrifluquinazon_CONF27_water

Title:	Pyrifluquinazon_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351670
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_CONF27_water
F	3.339204	-0.004156	1.620166
F	4.598858	-1.163842	-0.316591
F	3.126324	-0.683330	-1.803132
F	2.634093	-2.009661	-0.178267
F	4.813208	1.548248	-0.100833
F	3.178328	2.544325	0.862210
F	3.034779	2.022792	-1.222471
O	-4.743810	0.294309	0.311648
O	-2.356477	3.300383	1.783803
N	-3.081115	0.046510	-1.206349
N	-2.744236	1.393946	0.643143
N	-3.711115	-0.965336	-1.915962
N	-1.167432	-2.772444	1.409942
C	-0.834647	0.623428	-0.564578
C	-1.792614	0.505257	-1.704289
C	-1.366051	1.050649	0.641259
C	1.337699	0.442660	0.445948
C	2.839317	0.272641	0.370329
C	0.512516	0.323069	-0.667806
C	-0.568091	1.101627	1.774135
C	0.780618	0.808484	1.668529
C	-3.621339	0.546003	-0.081122
C	3.308667	-0.912493	-0.504726
C	3.486580	1.616925	-0.039272
C	-3.157629	2.604412	1.196785
C	-3.837559	-2.221596	-1.170854
C	-2.525287	-2.614343	-0.566119
C	-4.581395	3.034795	1.010133
C	-1.470875	-3.092705	-1.335345
C	-2.306641	-2.467341	0.797541
C	-0.273939	-3.404891	-0.714834
C	-0.173586	-3.229016	0.658073
H	-1.901338	1.465921	-2.218104
H	-1.444050	-0.218514	-2.435499
H	0.883084	0.016400	-1.635716
H	-0.976156	1.361346	2.739054
H	1.384798	0.874693	2.561484
H	-4.624746	-0.647178	-2.219997
H	-4.162891	-2.970903	-1.893667
H	-4.601048	-2.183721	-0.389590
H	-5.248185	2.465109	1.655673
H	-4.926210	2.922195	-0.016303
H	-4.651524	4.083377	1.288739
H	-1.588291	-3.224524	-2.404292
H	-3.104896	-2.092017	1.430383
H	0.565028	-3.788562	-1.278724
H	0.744262	-3.479026	1.176181

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	1.374262
F2	C23	1.327842
F3	C23	1.331023
F4	C23	1.328685
F5	C24	1.329830
F6	C24	1.329571
F7	C24	1.329967
O8	C22	1.215549
O9	C25	1.212770
N10	C22	1.344422
N10	C15	1.455551
N10	N12	1.387185
N11	C16	1.420299
N11	C25	1.393787
N11	C22	1.418759
N12	H38	1.014092
N12	C26	1.466071
N13	C32	1.327213
N13	C30	1.328879
C14	C16	1.385262
C14	C19	1.384095
C14	C15	1.493521
C15	H33	1.094853
C15	H34	1.086282
C16	C20	1.386632
C17	C18	1.513103
C17	C21	1.392433
C17	C19	1.391286
C18	C24	1.547198
C18	C23	1.546141
C19	H35	1.080841
C20	C21	1.384233
C20	H36	1.079370
C21	H37	1.080179
C25	C28	1.499059
C26	H40	1.093034
C26	C27	1.497335
C26	H39	1.090761
C27	C29	1.390080
C27	C30	1.388879
C28	H43	1.087227
C28	H41	1.088978
C28	H42	1.088645
C29	H44	1.083425
C29	C31	1.383889
C30	H45	1.085619
C31	H46	1.081222
C31	C32	1.387759
C32	H47	1.083229

Solvation input


CPCM Dielectric	-0.04472443Eh
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	-1801.67329291	Eh
Nuclear Repulsion	3679.89909325	Eh
Electronic Energy	-5481.57238616	Eh
One Electron Energy	-9800.12581874	Eh
Two Electron Energy	4318.55343259	Eh
Potential Energy	-3596.68468965	Eh
Kinetic Energy	1795.01139674	Eh
Virial Ratio	2.00371134
Dispersion correction	-0.031879052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.66348	53.54849	-1.11499
y	-7.16995	6.22230	-0.94765
z	-2.46362	-0.54029	-3.00391
μ [Debye]			8.49307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67329291	Eh
Final Single Point Energy	-1801.70517196
CPCM Dielectric	-0.04472443	Eh
Nuclear Repulsion	3679.89909325	Eh
Dispersion correction	-0.031879052	Eh

Report data

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