cyflufenamid_CONF253_octanol

Title:	cyflufenamid_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402312
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF253_octanol
F	1.951121	1.424160	1.747797
F	2.650608	-2.140498	-2.911505
F	1.596355	-3.001185	-1.252875
F	0.771047	-1.305720	-2.289860
F	4.610587	1.647462	1.607143
O	-1.277712	-1.293764	1.109366
O	1.041316	2.018618	-1.359940
N	0.069961	-1.304642	0.897351
N	-0.392792	0.720634	-0.167696
C	-3.154424	-2.355026	2.048278
C	-4.170244	-2.431849	0.949297
C	-4.052723	-3.549310	1.936579
C	-1.705977	-2.510463	1.715707
C	0.459345	-0.276773	0.254591
C	1.923133	-0.169760	0.037305
C	2.634441	-0.910840	-0.906631
C	2.619897	0.687629	0.862521
C	-0.080502	1.788874	-0.959640
C	-1.245972	2.683612	-1.337972
C	4.014492	-0.787736	-0.987297
C	1.913708	-1.840589	-1.838828
C	-2.526891	2.469938	-0.585055
C	3.992815	0.808167	0.780646
C	4.699860	0.068877	-0.140503
C	-3.495061	1.588961	-1.062283
C	-2.749254	3.118683	0.628011
C	-4.658681	1.357785	-0.341279
C	-3.913318	2.892622	1.347689
C	-4.870280	2.009247	0.865533
H	-3.369364	-1.666223	2.858572
H	-3.814811	-2.602907	-0.059965
H	-5.031950	-1.779817	1.013323
H	-3.618043	-4.483083	1.600777
H	-4.831908	-3.664298	2.678898
H	-1.551490	-3.345178	1.023485
H	-1.113583	-2.703729	2.615169
H	-1.359295	0.611359	0.110965
H	-1.403025	2.532106	-2.409769
H	-0.896687	3.711668	-1.224802
H	4.581909	-1.354765	-1.710984
H	5.775627	0.164111	-0.201973
H	-3.335396	1.077157	-2.004257
H	-2.004268	3.806084	1.011882
H	-5.402072	0.671700	-0.726499
H	-4.073672	3.407119	2.286662
H	-5.778281	1.832430	1.427511

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	C17	1.331710
F2	C21	1.335516
F3	C21	1.338296
F4	C21	1.339847
F5	C23	1.330096
O6	N8	1.364291
O6	C13	1.425278
O7	C18	1.213053
N8	C14	1.273293
N9	C18	1.365956
N9	C14	1.378145
N9	H37	1.011791
C10	H30	1.085000
C10	C13	1.494243
C10	C12	1.498577
C10	C11	1.498516
C11	H31	1.083607
C11	H32	1.082489
C11	C12	1.495746
C12	H33	1.083347
C12	H34	1.082307
C13	H35	1.095348
C13	H36	1.094219
C14	C15	1.483691
C15	C16	1.395053
C15	C17	1.378977
C16	C20	1.387877
C16	C21	1.500960
C17	C23	1.380629
C18	C19	1.517238
C19	H39	1.091653
C19	H38	1.093786
C19	C22	1.501098
C20	C24	1.385848
C20	H40	1.080373
C22	C26	1.393501
C22	C25	1.393277
C23	C24	1.376582
C24	H41	1.081722
C25	H42	1.083859
C25	C27	1.388273
C26	H43	1.083919
C26	C28	1.387114
C27	H44	1.082468
C27	C29	1.387650
C28	H45	1.082631
C28	C29	1.388741
C29	H46	1.082381

Solvation input


CPCM Dielectric	-0.02915074Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1531.67237614	Eh
Nuclear Repulsion	2922.48641721	Eh
Electronic Energy	-4454.15879334	Eh
One Electron Energy	-7915.12207249	Eh
Two Electron Energy	3460.96327915	Eh
Potential Energy	-3057.46420901	Eh
Kinetic Energy	1525.79183287	Eh
Virial Ratio	2.00385409
Dispersion correction	-0.023805771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.70367	44.32610	-1.37758
y	-0.17517	0.04181	-0.13335
z	10.78831	-10.45001	0.33830
μ [Debye]			3.62145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67237614	Eh
Final Single Point Energy	-1531.69618191
CPCM Dielectric	-0.02915074	Eh
Nuclear Repulsion	2922.48641721	Eh
Dispersion correction	-0.023805771	Eh

Report data

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