fluxapyroxad_CONF3_water

Title:	fluxapyroxad_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422386
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_CONF3_water
F	2.597707	-0.647851	-2.686826
F	1.172912	0.996303	-2.550318
F	-1.646543	2.668198	-1.369647
F	-3.482515	1.468655	2.746194
F	-2.854273	3.362506	0.935266
O	0.598690	-0.818633	1.648164
N	0.734844	-1.512219	-0.496433
N	3.794552	1.644068	0.794550
N	3.724822	1.663266	-0.529490
C	-1.626122	-1.997548	-0.069536
C	-0.340059	-2.420480	-0.425805
C	2.207350	0.222510	0.302124
C	-1.941149	-0.578614	0.194995
C	2.777171	0.807844	-0.853099
C	1.119867	-0.736660	0.545238
C	2.904329	0.811224	1.338500
C	-2.639966	-2.949932	0.010242
C	-0.105782	-3.754633	-0.737217
C	-2.576047	-0.219863	1.380216
C	-1.626176	0.399416	-0.744684
C	-2.404167	-4.280974	-0.296001
C	2.466357	0.658849	-2.294807
C	-1.134868	-4.681238	-0.686293
C	4.704731	2.520773	1.499096
C	-1.934887	1.715829	-0.481010
C	-2.878920	1.103857	1.613374
C	-2.560477	2.085835	0.694884
H	1.341607	-1.592089	-1.297183
H	2.822554	0.678036	2.404986
H	-3.637694	-2.634013	0.287688
H	0.893664	-4.067390	-1.012193
H	-2.819373	-0.959711	2.131387
H	-1.156562	0.143458	-1.683319
H	3.121294	1.267637	-2.916681
H	-3.212106	-4.997882	-0.241292
H	-0.938764	-5.715029	-0.936606
H	5.106821	2.005795	2.367402
H	5.521492	2.787192	0.835459
H	4.192679	3.425509	1.821598

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	1.370546
F2	C22	1.360941
F3	C25	1.334101
F4	C26	1.334423
F5	C27	1.331912
O6	C15	1.222616
N7	C15	1.354553
N7	H28	1.007840
N7	C11	1.409022
N8	N9	1.326014
N8	C24	1.446866
N8	C16	1.334919
N9	C14	1.317009
C10	C13	1.477360
C10	C17	1.393298
C10	C11	1.399913
C11	C18	1.389902
C12	C14	1.414868
C12	C15	1.470283
C12	C16	1.380739
C13	C20	1.392389
C13	C19	1.391599
C14	C22	1.482338
C16	H29	1.077877
C17	H30	1.082701
C17	C21	1.386023
C18	H31	1.082738
C18	C23	1.385716
C19	C26	1.377799
C19	H32	1.082054
C20	H33	1.080318
C20	C25	1.377596
C21	H35	1.081534
C21	C23	1.386960
C22	H34	1.089171
C23	H36	1.081590
C24	H38	1.085584
C24	H37	1.086662
C24	H39	1.088463
C25	C27	1.382387
C26	C27	1.381778

Solvation input


CPCM Dielectric	-0.03584375Eh
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	-1432.00037670	Eh
Nuclear Repulsion	2548.82547202	Eh
Electronic Energy	-3980.82584872	Eh
One Electron Energy	-7034.63194300	Eh
Two Electron Energy	3053.80609428	Eh
Potential Energy	-2858.68955939	Eh
Kinetic Energy	1426.68918269	Eh
Virial Ratio	2.00372274
Dispersion correction	-0.020537567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.68426	-12.46479	2.21947
y	-16.60988	15.77634	-0.83354
z	4.71371	-4.86551	-0.15180
μ [Debye]			6.03851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.0003767	Eh
Final Single Point Energy	-1432.02091427
CPCM Dielectric	-0.03584375	Eh
Nuclear Repulsion	2548.82547202	Eh
Dispersion correction	-0.020537567	Eh

Report data

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