Fluacrypyrim_CONF131_water

Title:	Fluacrypyrim_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344709
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF131_water
F	-3.280985	0.846521	-3.194666
F	-2.526064	-1.052640	-3.866950
F	-4.343405	-0.962091	-2.717291
O	0.503229	-2.053501	-0.119500
O	-2.639724	0.825342	1.545718
O	2.506729	1.087729	2.594659
O	1.153614	0.851752	-1.836936
O	0.937259	2.523396	1.911456
N	-1.075990	-0.659802	0.783766
N	-2.826065	0.169441	-0.563915
C	2.713817	-1.403540	0.469858
C	2.933867	-0.056620	0.156560
C	1.391964	-1.874370	0.999677
C	3.723353	-2.332513	0.241861
C	-2.048434	0.805763	2.865754
C	4.161732	0.322193	-0.377777
C	1.893518	0.980741	0.366118
C	4.944195	-1.945298	-0.291108
C	5.162305	-0.612474	-0.604301
C	-0.601954	-1.341076	-0.234936
C	-2.683048	-0.298661	3.684633
C	-2.280392	2.179627	3.455008
C	-2.154327	0.079118	0.570605
C	-1.235369	-1.354607	-1.485432
C	-2.345274	-0.558200	-1.566506
C	1.711987	1.617240	1.670167
C	1.093207	1.393203	-0.633777
C	-3.124097	-0.432807	-2.849224
C	2.415672	1.609751	3.920052
C	0.327716	1.430328	-2.846341
H	1.492841	-2.847408	1.479783
H	0.963827	-1.183622	1.722821
H	3.548647	-3.373850	0.484686
H	-0.977033	0.626071	2.774063
H	4.334579	1.363854	-0.617523
H	5.718462	-2.681410	-0.462115
H	6.108791	-0.297706	-1.023778
H	-2.511059	-1.281168	3.244981
H	-3.758774	-0.147216	3.785081
H	-2.250576	-0.305520	4.685244
H	-1.818921	2.959082	2.848213
H	-1.835090	2.225782	4.448739
H	-3.344339	2.400746	3.554273
H	-0.839706	-1.928526	-2.309418
H	0.351024	2.172153	-0.475683
H	1.416937	1.474374	4.335916
H	3.128040	1.042460	4.512194
H	2.683182	2.665592	3.954989
H	0.806865	2.317208	-3.262495
H	-0.651206	1.704040	-2.453521
H	0.206898	0.686612	-3.629247

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	C28	1.334400
F2	C28	1.333268
F3	C28	1.335762
O4	C13	1.440311
O4	C20	1.319964
O5	C23	1.320343
O5	C15	1.446548
O6	C29	1.427398
O6	C26	1.329166
O7	C27	1.320761
O7	C30	1.426799
O8	C26	1.216364
N9	C23	1.324481
N9	C20	1.314001
N10	C23	1.321562
N10	C25	1.328838
C11	C14	1.390732
C11	C13	1.499895
C11	C12	1.400275
C12	C16	1.391642
C12	C17	1.484035
C13	H31	1.089716
C13	H32	1.087829
C14	H33	1.083452
C14	C18	1.387244
C15	H34	1.090228
C15	C22	1.512788
C15	C21	1.514282
C16	H35	1.082780
C16	C19	1.387826
C17	C26	1.462405
C17	C27	1.345516
C18	C19	1.386392
C18	H36	1.081940
C19	H37	1.082070
C20	C24	1.401834
C21	H38	1.090043
C21	H39	1.090968
C21	H40	1.090092
C22	H43	1.091206
C22	H41	1.090278
C22	H42	1.089920
C24	C25	1.368476
C24	H44	1.079298
C25	C28	1.505873
C27	H45	1.087471
C29	H46	1.090294
C29	H48	1.089763
C29	H47	1.086241
C30	H50	1.089731
C30	H51	1.086578
C30	H49	1.090561

Solvation input


CPCM Dielectric	-0.04295082Eh
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	-1560.12941950	Eh
Nuclear Repulsion	3227.06081777	Eh
Electronic Energy	-4787.19023727	Eh
One Electron Energy	-8557.81043276	Eh
Two Electron Energy	3770.62019550	Eh
Potential Energy	-3114.12824581	Eh
Kinetic Energy	1553.99882630	Eh
Virial Ratio	2.00394504
Dispersion correction	-0.031539818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52548	-19.32192	2.20356
y	7.89809	-8.76555	-0.86746
z	34.97928	-34.10952	0.86976
μ [Debye]			6.41250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1294195	Eh
Final Single Point Energy	-1560.16095932
CPCM Dielectric	-0.04295082	Eh
Nuclear Repulsion	3227.06081777	Eh
Dispersion correction	-0.031539818	Eh

Report data

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