cyflufenamid_CONF299_octanol

Title:	cyflufenamid_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402298
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_CONF299_octanol
F	1.375421	1.384222	1.790387
F	1.096653	-1.487230	-2.316078
F	3.139058	-2.014013	-2.699149
F	2.035106	-3.060797	-1.188320
F	3.992172	1.915695	2.018006
O	-1.377168	-1.806044	0.462782
O	0.842335	1.732680	-1.667070
N	-0.034134	-1.592870	0.562736
N	-0.572261	0.453014	-0.434692
C	-3.088186	-3.422886	0.613929
C	-4.033343	-4.130321	1.535208
C	-4.326460	-2.730742	1.097066
C	-1.751432	-3.005559	1.135823
C	0.316659	-0.473939	0.067906
C	1.772434	-0.187800	0.100230
C	2.698106	-0.850166	-0.707810
C	2.239908	0.739558	1.009048
C	-0.279045	1.492959	-1.275197
C	-1.492068	2.289984	-1.711432
C	4.053140	-0.583337	-0.578670
C	2.239743	-1.853393	-1.725528
C	-2.423329	2.638833	-0.581829
C	3.591074	1.010350	1.128973
C	4.504961	0.349773	0.341013
C	-2.037081	3.585038	0.365766
C	-3.661973	2.019024	-0.446633
C	-2.871048	3.903254	1.425883
C	-4.498355	2.334623	0.617491
C	-4.104289	3.275929	1.556436
H	-3.089639	-3.752755	-0.419734
H	-3.721898	-4.288596	2.560592
H	-4.628003	-4.934829	1.123832
H	-4.214835	-1.935425	1.824106
H	-5.127076	-2.573685	0.385518
H	-1.002010	-3.778976	0.945666
H	-1.789007	-2.829141	2.216495
H	-1.547893	0.287775	-0.219120
H	-2.018138	1.698995	-2.467291
H	-1.127280	3.189325	-2.207903
H	4.781525	-1.089425	-1.195554
H	5.561154	0.562482	0.440851
H	-1.077873	4.080755	0.268686
H	-3.977933	1.284768	-1.178902
H	-2.559490	4.643491	2.151757
H	-5.457928	1.841800	0.710470
H	-4.754747	3.522454	2.385859

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	1.331698
F2	C21	1.337714
F3	C21	1.335105
F4	C21	1.337271
F5	C23	1.330755
O6	N8	1.363515
O6	C13	1.425445
O7	C18	1.211827
N8	C14	1.272760
N9	C18	1.368908
N9	C14	1.379139
N9	H37	1.012735
C10	H30	1.085023
C10	C12	1.498602
C10	C13	1.494472
C10	C11	1.497512
C11	H32	1.081704
C11	H31	1.083264
C11	C12	1.495563
C12	H34	1.082568
C12	H33	1.083317
C13	H36	1.095622
C13	H35	1.093603
C14	C15	1.483982
C15	C16	1.395896
C15	C17	1.380027
C16	C20	1.387080
C16	C21	1.500770
C17	C23	1.383243
C18	C19	1.515577
C19	H38	1.094231
C19	C22	1.504974
C19	H39	1.090123
C20	C24	1.385876
C20	H40	1.080378
C22	C25	1.393710
C22	C26	1.391647
C23	C24	1.375657
C24	H41	1.082015
C25	C27	1.385861
C25	H42	1.084085
C26	H43	1.084057
C26	C28	1.389783
C27	C29	1.389771
C27	H44	1.082549
C28	C29	1.386709
C28	H45	1.082728
C29	H46	1.082503

Solvation input


CPCM Dielectric	-0.02993743Eh
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	-1531.67163653	Eh
Nuclear Repulsion	2901.94655080	Eh
Electronic Energy	-4433.61818734	Eh
One Electron Energy	-7874.06751217	Eh
Two Electron Energy	3440.44932483	Eh
Potential Energy	-3057.46376634	Eh
Kinetic Energy	1525.79212981	Eh
Virial Ratio	2.00385341
Dispersion correction	-0.022717366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.61271	43.27935	-1.33335
y	-0.62979	0.52280	-0.10700
z	9.29314	-8.83442	0.45872
μ [Debye]			3.59437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67163653	Eh
Final Single Point Energy	-1531.6943539
CPCM Dielectric	-0.02993743	Eh
Nuclear Repulsion	2901.9465508	Eh
Dispersion correction	-0.022717366	Eh

Report data

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