fluxapyroxad_CONF25_octanol

Title:	fluxapyroxad_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422406
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_CONF25_octanol
F	0.470735	2.326996	-0.949231
F	2.169330	3.057291	-2.115692
F	-3.700885	1.354274	-1.685946
F	-1.321191	2.124034	2.251800
F	-2.828521	3.050189	0.219079
O	0.454625	-0.879399	-1.393941
N	0.916252	-1.878017	0.582495
N	4.180810	0.824353	0.443502
N	3.634257	1.715195	-0.374791
C	-1.477713	-2.370375	0.448603
C	-0.149912	-2.800300	0.557593
C	2.292031	-0.075862	-0.171518
C	-1.834097	-0.936980	0.397072
C	2.495470	1.186477	-0.764276
C	1.147909	-0.968815	-0.394820
C	3.418246	-0.262415	0.603988
C	-2.484787	-3.332592	0.408258
C	0.139687	-4.155384	0.664202
C	-1.394064	-0.062584	1.387317
C	-2.623977	-0.459854	-0.643842
C	-2.194369	-4.683706	0.513488
C	1.566438	1.930197	-1.661099
C	-0.877764	-5.095885	0.655837
C	5.474429	1.070691	1.040722
C	-2.951218	0.877576	-0.689842
C	-1.731750	1.270797	1.311211
C	-2.508813	1.758654	0.277898
H	1.557332	-1.938330	1.358720
H	3.732642	-1.085314	1.226967
H	-3.515953	-3.013037	0.323003
H	1.172519	-4.471029	0.742965
H	-0.798333	-0.408695	2.221190
H	-2.964679	-1.116566	-1.433582
H	1.224479	1.349428	-2.515276
H	-2.996388	-5.409600	0.494901
H	-0.638863	-6.147404	0.744576
H	5.401900	1.046233	2.125955
H	6.194899	0.324600	0.711547
H	5.813421	2.053653	0.729824

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	1.365566
F2	C22	1.356641
F3	C25	1.334715
F4	C26	1.334646
F5	C27	1.331817
O6	C15	1.219377
N7	C15	1.354791
N7	H28	1.008537
N7	C11	1.409940
N8	C24	1.445961
N8	N9	1.327375
N8	C16	1.337282
N9	C14	1.314563
C10	C13	1.477933
C10	C17	1.393444
C10	C11	1.399918
C11	C18	1.389779
C12	C16	1.380062
C12	C15	1.468415
C12	C14	1.409344
C13	C19	1.392402
C13	C20	1.391065
C14	C22	1.490138
C16	H29	1.078939
C17	H30	1.082907
C17	C21	1.385974
C18	H31	1.082856
C18	C23	1.385575
C19	C26	1.377581
C19	H32	1.081680
C20	C25	1.377651
C20	H33	1.082145
C21	H35	1.081897
C21	C23	1.386940
C22	H34	1.088047
C23	H36	1.081961
C24	H39	1.085259
C24	H37	1.087929
C24	H38	1.088157
C25	C27	1.381500
C26	C27	1.381871

Solvation input


CPCM Dielectric	-0.04140789Eh
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	-1432.00682747	Eh
Nuclear Repulsion	2553.81313446	Eh
Electronic Energy	-3985.81996194	Eh
One Electron Energy	-7044.83933892	Eh
Two Electron Energy	3059.01937699	Eh
Potential Energy	-2858.70353626	Eh
Kinetic Energy	1426.69670878	Eh
Virial Ratio	2.00372197
Dispersion correction	-0.020565569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.17980	-15.63146	2.54834
y	-28.64800	25.01114	-3.63687
z	8.45164	-5.92305	2.52859
μ [Debye]			12.98922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00682747	Eh
Final Single Point Energy	-1432.02739304
CPCM Dielectric	-0.04140789	Eh
Nuclear Repulsion	2553.81313446	Eh
Dispersion correction	-0.020565569	Eh

Report data

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