flupoxam_CONF364_octanol

Title:	flupoxam_CONF364_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371807
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF364_octanol
Cl	1.581868	-4.288998	-1.871427
F	4.911030	0.085554	3.288501
F	4.429326	1.053846	1.392658
F	3.208451	2.019552	3.715929
F	2.133863	0.159389	3.864116
F	1.896941	1.421350	2.127975
O	2.560519	-0.998800	0.890559
O	-3.423635	1.452159	3.121280
N	-2.011549	0.160171	-0.475156
N	-2.288701	0.355575	0.812377
N	-3.448152	1.780541	-0.456766
N	-4.623186	2.872808	1.824192
C	-1.139521	-0.892531	-0.849635
C	0.956671	-2.030211	-0.518664
C	0.088177	-0.989985	-0.215481
C	2.275180	-2.177801	0.185666
C	-2.706483	1.032868	-1.240877
C	-1.532843	-1.816935	-1.801806
C	0.549948	-2.953843	-1.478309
C	3.626523	-1.134934	1.782144
C	-2.630644	1.158685	-2.696627
C	-0.671466	-2.851372	-2.122889
C	3.944957	0.232081	2.351980
C	-3.156724	1.333450	0.779006
C	-1.416664	1.073451	-3.376720
C	-3.801712	1.417298	-3.406712
C	2.768809	0.972289	3.024084
C	-1.382284	1.231138	-4.753272
C	-3.761226	1.569093	-4.783358
C	-2.552614	1.473228	-5.459652
C	-3.746240	1.886834	2.027123
H	0.360882	-0.250472	0.522989
H	2.223365	-3.039198	0.865861
H	3.073909	-2.392400	-0.535218
H	-2.498758	-1.751881	-2.283717
H	3.393040	-1.827542	2.600458
H	4.536306	-1.506458	1.289802
H	-0.963233	-3.585315	-2.861339
H	-0.492794	0.907725	-2.837729
H	-4.745865	1.490244	-2.882790
H	-0.435805	1.172117	-5.274313
H	-4.676234	1.761859	-5.327945
H	-2.521975	1.593044	-6.534801
H	-4.850513	3.193885	0.897050
H	-5.076501	3.317032	2.607242

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.732639
F2	C23	1.353454
F3	C23	1.352852
F4	C27	1.329923
F5	C27	1.330269
F6	C27	1.328466
O7	C16	1.402974
O7	C20	1.396360
O8	C31	1.220736
N9	N10	1.331442
N9	C13	1.417339
N9	C17	1.353093
N10	C24	1.307982
N11	C24	1.346088
N11	C17	1.312981
N12	C31	1.335051
N12	H45	1.007967
N12	H44	1.007155
C13	C18	1.384144
C13	C15	1.385240
C14	C15	1.388622
C14	C16	1.502108
C14	C19	1.392637
C15	H32	1.080086
C16	H33	1.098797
C16	H34	1.097130
C17	C21	1.463144
C18	H35	1.081417
C18	C22	1.383880
C19	C22	1.384860
C20	H36	1.097205
C20	H37	1.099152
C20	C23	1.514874
C21	C26	1.393737
C21	C25	1.394109
C22	H38	1.081253
C23	C27	1.543683
C24	C31	1.487131
C25	C28	1.385981
C25	H39	1.082364
C26	C29	1.385581
C26	H40	1.082239
C28	C30	1.388255
C28	H41	1.082030
C29	C30	1.388275
C29	H42	1.082115
C30	H43	1.082238

Solvation input


CPCM Dielectric	-0.04466514Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57739999	Eh
Nuclear Repulsion	3274.42195899	Eh
Electronic Energy	-5335.99935898	Eh
One Electron Energy	-9347.38270008	Eh
Two Electron Energy	4011.38334110	Eh
Potential Energy	-4116.44684550	Eh
Kinetic Energy	2054.86944551	Eh
Virial Ratio	2.00326442
Dispersion correction	-0.022214239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.44958	29.31570	-0.13388
y	0.55391	-1.43959	-0.88568
z	-29.35151	26.03688	-3.31462
μ [Debye]			8.72732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57739999	Eh
Final Single Point Energy	-2061.59961423
CPCM Dielectric	-0.04466514	Eh
Nuclear Repulsion	3274.42195899	Eh
Dispersion correction	-0.022214239	Eh

Report data

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