fluxapyroxad_CONF13_octanol

Title:	fluxapyroxad_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422409
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_CONF13_octanol
F	2.358491	3.229890	0.521874
F	0.550221	2.357298	1.377189
F	-1.473461	2.335779	-2.194812
F	-2.928854	1.543898	2.164326
F	-2.576966	3.230551	0.095719
O	1.314935	-0.339652	2.739649
N	0.368962	-2.061724	1.657449
N	2.443227	-0.095772	-1.579276
N	2.471182	1.111726	-1.026844
C	-1.010027	-2.115503	-0.375906
C	-0.156367	-2.744542	0.540075
C	1.627497	-0.387875	0.422540
C	-1.420963	-0.702645	-0.232812
C	1.990030	0.954547	0.185300
C	1.092138	-0.913999	1.683019
C	1.948893	-1.027798	-0.759369
C	-1.461830	-2.848981	-1.471380
C	0.183872	-4.081912	0.370107
C	-1.992082	-0.238460	0.949376
C	-1.249343	0.169535	-1.304952
C	-1.117229	-4.180557	-1.640377
C	1.864890	2.114680	1.113063
C	-0.300969	-4.803663	-0.708398
C	2.958607	-0.286990	-2.914039
C	-1.639919	1.484900	-1.181178
C	-2.373674	1.081864	1.043145
C	-2.203936	1.957590	-0.012293
H	0.144592	-2.441148	2.568064
H	1.884076	-2.060882	-1.058481
H	-2.119317	-2.374035	-2.188820
H	0.848661	-4.550588	1.084758
H	-2.154737	-0.894915	1.793545
H	-0.799196	-0.163564	-2.230985
H	2.380096	1.969307	2.059299
H	-1.495366	-4.730232	-2.492032
H	-0.028165	-5.843995	-0.826308
H	4.039604	-0.161506	-2.926742
H	2.713309	-1.290246	-3.249249
H	2.505475	0.432858	-3.591113

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	1.355301
F2	C22	1.362711
F3	C25	1.333851
F4	C26	1.333697
F5	C27	1.330882
O6	C15	1.223103
N7	H28	1.011694
N7	C15	1.356801
N7	C11	1.410934
N8	C24	1.443528
N8	N9	1.328162
N8	C16	1.336146
N9	C14	1.313585
C10	C13	1.478348
C10	C11	1.401230
C10	C17	1.393621
C11	C18	1.390399
C12	C15	1.467046
C12	C16	1.381921
C12	C14	1.410606
C13	C20	1.392708
C13	C19	1.392556
C14	C22	1.490742
C16	H29	1.077465
C17	C21	1.385787
C17	H30	1.082859
C18	H31	1.082741
C18	C23	1.385341
C19	C26	1.377556
C19	H32	1.081671
C20	H33	1.082185
C20	C25	1.377699
C21	H35	1.081872
C21	C23	1.386768
C22	H34	1.087167
C23	H36	1.081950
C24	H39	1.087170
C24	H37	1.088330
C24	H38	1.085845
C25	C27	1.381247
C26	C27	1.381903

Solvation input


CPCM Dielectric	-0.03822774Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1432.00358132	Eh
Nuclear Repulsion	2660.96556116	Eh
Electronic Energy	-4092.96914248	Eh
One Electron Energy	-7258.10451975	Eh
Two Electron Energy	3165.13537727	Eh
Potential Energy	-2858.70507891	Eh
Kinetic Energy	1426.70149759	Eh
Virial Ratio	2.00371632
Dispersion correction	-0.024313226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48465	-11.03987	0.44479
y	-32.51462	27.83519	-4.67943
z	-12.24882	9.95908	-2.28973
μ [Debye]			13.28993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00358132	Eh
Final Single Point Energy	-1432.02789454
CPCM Dielectric	-0.03822774	Eh
Nuclear Repulsion	2660.96556116	Eh
Dispersion correction	-0.024313226	Eh

Report data

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