fluxapyroxad_CONF4_water

Title:	fluxapyroxad_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422382
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF4_water
F	0.324793	1.717516	-0.208324
F	0.774176	1.176312	1.854975
F	-2.639480	1.842198	-2.679889
F	-2.994959	2.162271	1.957493
F	-3.219690	3.279254	-0.480199
O	2.690724	-2.517427	0.109136
N	0.725724	-1.383932	-0.071322
N	4.573791	1.103747	-0.214285
N	3.601115	1.914109	0.178981
C	-1.577903	-2.041939	0.017392
C	-0.222200	-2.411394	0.030419
C	2.824502	-0.192983	0.000934
C	-1.995134	-0.622821	-0.115911
C	2.532351	1.156394	0.310556
C	2.076795	-1.463131	0.024878
C	4.166181	-0.162291	-0.325511
C	-2.559488	-3.016378	0.140107
C	0.107231	-3.762728	0.154413
C	-2.290799	0.120820	1.021867
C	-2.106844	-0.045264	-1.377394
C	-2.229007	-4.355933	0.271715
C	1.284518	1.811342	0.766349
C	-0.892092	-4.716651	0.275071
C	5.909878	1.605212	-0.458073
C	-2.519481	1.266177	-1.483559
C	-2.702829	1.428716	0.883230
C	-2.822306	2.014586	-0.362329
H	0.338588	-0.468174	-0.238841
H	4.833494	-0.950931	-0.632610
H	-3.598645	-2.713622	0.131357
H	1.134683	-4.081960	0.157848
H	-2.205615	-0.311868	2.009527
H	-1.881618	-0.609234	-2.272921
H	1.432053	2.864932	1.000192
H	-3.005123	-5.102719	0.367163
H	-0.609536	-5.756550	0.371657
H	6.615830	1.147416	0.230390
H	6.211840	1.389142	-1.479668
H	5.909118	2.679121	-0.306498

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	C22	1.371081
F2	C22	1.359713
F3	C25	1.333194
F4	C26	1.333223
F5	C27	1.330862
O6	C15	1.222926
N7	C15	1.356805
N7	H28	1.008241
N7	C11	1.401638
N8	C16	1.334679
N8	N9	1.325686
N8	C24	1.447767
N9	C14	1.316701
C10	C17	1.388560
C10	C11	1.405204
C10	C13	1.485176
C11	C18	1.396425
C12	C15	1.474081
C12	C16	1.381163
C12	C14	1.414933
C13	C19	1.391028
C13	C20	1.391902
C14	C22	1.481145
C16	H29	1.077761
C17	C21	1.385982
C17	H30	1.082398
C18	H31	1.075908
C18	C23	1.386785
C19	H32	1.081641
C19	C26	1.378253
C20	H33	1.082015
C20	C25	1.378919
C21	C23	1.384728
C21	H35	1.081275
C22	H34	1.089266
C23	H36	1.081923
C24	H37	1.087165
C24	H38	1.086979
C24	H39	1.084553
C25	C27	1.381657
C26	C27	1.381642

Solvation input


CPCM Dielectric	-0.03156347Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1431.99919047	Eh
Nuclear Repulsion	2545.80687951	Eh
Electronic Energy	-3977.80606998	Eh
One Electron Energy	-7027.60262049	Eh
Two Electron Energy	3049.79655051	Eh
Potential Energy	-2858.68021890	Eh
Kinetic Energy	1426.68102842	Eh
Virial Ratio	2.00372765
Dispersion correction	-0.020714517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52070	-19.86120	1.65950
y	-20.69087	20.79317	0.10229
z	-1.12453	0.57196	-0.55257
μ [Debye]			4.45339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99919047	Eh
Final Single Point Energy	-1432.01990499
CPCM Dielectric	-0.03156347	Eh
Nuclear Repulsion	2545.80687951	Eh
Dispersion correction	-0.020714517	Eh

Report data

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