cyflufenamid_CONF273_octanol

Title:	cyflufenamid_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402305
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_CONF273_octanol
F	2.702921	0.071105	2.381716
F	1.612971	-0.979568	-3.348502
F	0.138080	-1.222204	-1.811676
F	0.647797	0.746743	-2.515940
F	5.239061	0.113471	1.571162
O	-1.014160	-1.315679	1.874967
O	1.063285	2.451682	0.235097
N	0.258047	-1.351713	1.386357
N	-0.364890	0.708697	0.476633
C	-2.721647	-2.391871	3.069771
C	-3.962979	-2.249507	2.241850
C	-3.730731	-3.497576	3.032510
C	-1.407131	-2.586294	2.384619
C	0.544741	-0.298683	0.731850
C	1.922942	-0.225586	0.186979
C	2.236023	-0.343819	-1.171750
C	2.961757	-0.071953	1.084678
C	-0.069818	2.020486	0.234605
C	-1.280324	2.909928	0.021452
C	3.558418	-0.309327	-1.587970
C	1.157564	-0.455709	-2.208898
C	-2.447949	2.239575	-0.647276
C	4.279121	-0.040422	0.662811
C	4.587102	-0.160863	-0.671627
C	-3.501903	1.714552	0.096645
C	-2.467950	2.096575	-2.033297
C	-4.548723	1.049698	-0.530068
C	-3.514732	1.438954	-2.660752
C	-4.556675	0.908956	-1.910067
H	-2.677287	-1.809023	3.984076
H	-3.863775	-2.303221	1.164113
H	-4.722728	-1.558310	2.584073
H	-3.475761	-4.402273	2.493775
H	-4.327825	-3.663930	3.919726
H	-1.496793	-3.308072	1.565242
H	-0.648528	-2.957278	3.080511
H	-1.339629	0.454515	0.579815
H	-0.943652	3.772350	-0.554661
H	-1.569264	3.286640	1.007833
H	3.813282	-0.403264	-2.633670
H	5.618797	-0.140095	-0.995862
H	-3.506409	1.825110	1.175272
H	-1.661140	2.510979	-2.625667
H	-5.359457	0.644987	0.062453
H	-3.516561	1.337776	-3.738572
H	-5.372557	0.393622	-2.400336

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	1.330327
F2	C21	1.334362
F3	C21	1.335907
F4	C21	1.341651
F5	C23	1.330515
O6	N8	1.363286
O6	C13	1.424301
O7	C18	1.212375
N8	C14	1.272574
N9	C18	1.366175
N9	C14	1.381079
N9	H37	1.012606
C10	C12	1.497405
C10	H30	1.085188
C10	C13	1.495054
C10	C11	1.498875
C11	H31	1.083625
C11	C12	1.495580
C11	H32	1.082630
C12	H33	1.083384
C12	H34	1.082288
C13	H35	1.095619
C13	H36	1.094246
C14	C15	1.483801
C15	C16	1.399337
C15	C17	1.381522
C16	C20	1.386779
C16	C21	1.500423
C17	C23	1.383623
C18	C19	1.517190
C19	H38	1.090425
C19	C22	1.503303
C19	H39	1.094690
C20	C24	1.385611
C20	H40	1.080402
C22	C25	1.392798
C22	C26	1.393522
C23	C24	1.374803
C24	H41	1.081644
C25	H42	1.084288
C25	C27	1.389472
C26	C28	1.386332
C26	H43	1.083317
C27	H44	1.082664
C27	C29	1.387180
C28	H45	1.082560
C28	C29	1.389270
C29	H46	1.082403

Solvation input


CPCM Dielectric	-0.03005952Eh
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	-1531.67057414	Eh
Nuclear Repulsion	2945.22869401	Eh
Electronic Energy	-4476.89926815	Eh
One Electron Energy	-7960.44565428	Eh
Two Electron Energy	3483.54638613	Eh
Potential Energy	-3057.45384024	Eh
Kinetic Energy	1525.78326610	Eh
Virial Ratio	2.00385855
Dispersion correction	-0.024240600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.59333	41.10436	-1.48897
y	-4.72869	4.20084	-0.52785
z	11.57455	-11.98533	-0.41078
μ [Debye]			4.14898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67057414	Eh
Final Single Point Energy	-1531.69481474
CPCM Dielectric	-0.03005952	Eh
Nuclear Repulsion	2945.22869401	Eh
Dispersion correction	-0.024240600	Eh

Report data

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