fluxapyroxad_CONF24_water

Title:	fluxapyroxad_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422389
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_CONF24_water
F	2.899974	2.345306	-2.909006
F	2.543355	0.207074	-3.170893
F	-1.350648	2.084413	2.657901
F	-3.904228	1.652174	-1.220630
F	-2.943363	3.178852	0.782409
O	0.275722	-0.716457	-1.348637
N	0.783875	-1.793044	0.575778
N	3.705427	1.252366	0.794190
N	3.584752	1.736786	-0.438286
C	-1.617812	-2.245439	0.500540
C	-0.293769	-2.698770	0.530848
C	2.092432	0.088998	-0.101280
C	-1.956424	-0.809157	0.575559
C	2.615269	1.045753	-0.994874
C	0.983435	-0.830296	-0.359053
C	2.834804	0.272134	1.049209
C	-2.641683	-3.187117	0.421248
C	-0.023606	-4.062224	0.529342
C	-2.788606	-0.244607	-0.386334
C	-1.467619	-0.021345	1.614869
C	-2.370498	-4.546348	0.414359
C	2.210892	1.288924	-2.407184
C	-1.056444	-4.984960	0.484035
C	4.640822	1.845792	1.723943
C	-1.805337	1.313080	1.668435
C	-3.113407	1.091814	-0.303540
C	-2.625773	1.887134	0.715594
H	1.515714	-1.985855	1.242592
H	2.795497	-0.207138	2.014472
H	-3.669120	-2.846762	0.394704
H	1.005116	-4.398541	0.551602
H	-3.170915	-0.833372	-1.209698
H	-0.840264	-0.437698	2.391068
H	1.147008	1.479933	-2.529529
H	-3.184116	-5.257342	0.367114
H	-0.831343	-6.042876	0.486626
H	4.170832	2.653972	2.280959
H	4.990541	1.087818	2.418636
H	5.489445	2.237024	1.171472

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	1.357425
F2	C22	1.365351
F3	C25	1.334444
F4	C26	1.334337
F5	C27	1.331864
O6	C15	1.221922
N7	H28	1.008665
N7	C15	1.356693
N7	C11	1.408430
N8	C24	1.446222
N8	N9	1.329745
N8	C16	1.335617
N9	C14	1.314235
C10	C13	1.477563
C10	C17	1.393326
C10	C11	1.399828
C11	C18	1.389963
C12	C14	1.409698
C12	C15	1.463360
C12	C16	1.381405
C13	C19	1.391575
C13	C20	1.392747
C14	C22	1.489051
C16	H29	1.078415
C17	C21	1.386037
C17	H30	1.082669
C18	H31	1.082531
C18	C23	1.385730
C19	C26	1.377814
C19	H32	1.082004
C20	C25	1.377539
C20	H33	1.081392
C21	H35	1.081535
C21	C23	1.387074
C22	H34	1.087797
C23	H36	1.081602
C24	H38	1.086014
C24	H37	1.088261
C24	H39	1.085563
C25	C27	1.382230
C26	C27	1.381649

Solvation input


CPCM Dielectric	-0.04953199Eh
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	-1432.00016542	Eh
Nuclear Repulsion	2508.27396093	Eh
Electronic Energy	-3940.27412634	Eh
One Electron Energy	-6953.09546121	Eh
Two Electron Energy	3012.82133487	Eh
Potential Energy	-2858.69539954	Eh
Kinetic Energy	1426.69523413	Eh
Virial Ratio	2.00371834
Dispersion correction	-0.019521677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47226	-10.22083	1.25143
y	-22.30132	19.92714	-2.37418
z	12.62001	-8.70772	3.91229
μ [Debye]			12.05916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00016542	Eh
Final Single Point Energy	-1432.01968709
CPCM Dielectric	-0.04953199	Eh
Nuclear Repulsion	2508.27396093	Eh
Dispersion correction	-0.019521677	Eh

Report data

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