Fluacrypyrim_CONF157_octanol

Title:	Fluacrypyrim_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344762
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF157_octanol
F	-4.748092	-2.124535	0.746607
F	-5.041307	-1.733454	-1.348053
F	-4.061963	-3.543973	-0.717459
O	0.525616	-1.818356	-1.443007
O	-1.750781	1.674485	0.246287
O	4.177008	0.878249	-1.674209
O	1.300858	1.880417	1.827231
O	3.353308	2.952474	-1.572671
N	-0.615628	-0.061691	-0.535292
N	-2.923150	-0.258370	-0.090291
C	2.436873	-1.154083	-0.111881
C	2.926245	-0.039317	0.574923
C	1.725046	-1.033242	-1.431184
C	2.644453	-2.427608	0.415430
C	-2.969907	2.354982	0.624407
C	3.606086	-0.232333	1.778696
C	2.742840	1.345106	0.079677
C	3.316631	-2.605457	1.612545
C	3.800583	-1.500351	2.298930
C	-0.588979	-1.298383	-0.966046
C	-2.743030	3.822061	0.332430
C	-3.285827	2.089949	2.081410
C	-1.790992	0.410502	-0.127663
C	-1.728796	-2.124382	-0.969298
C	-2.864216	-1.520812	-0.509900
C	3.430014	1.829816	-1.120750
C	1.970661	2.225827	0.743060
C	-4.185934	-2.243029	-0.456564
C	4.888098	1.207776	-2.864037
C	0.658637	2.929538	2.543815
H	1.494777	-0.001143	-1.689929
H	2.330827	-1.457764	-2.232075
H	2.278780	-3.296160	-0.119238
H	-3.784370	1.984944	-0.001742
H	3.994570	0.628353	2.308998
H	3.468438	-3.603067	2.004120
H	4.332182	-1.625537	3.233471
H	-1.938430	4.238700	0.940742
H	-3.651782	4.380935	0.557061
H	-2.504526	3.989028	-0.718571
H	-4.202323	2.613547	2.356565
H	-2.487605	2.450479	2.732696
H	-3.442655	1.029609	2.278630
H	-1.682791	-3.145391	-1.317062
H	1.865791	3.252233	0.397737
H	4.211969	1.493927	-3.670432
H	5.607512	2.009594	-2.694803
H	5.422382	0.305970	-3.151425
H	0.045894	2.460432	3.309008
H	0.024469	3.532373	1.892649
H	1.393519	3.577063	3.025058

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	C28	1.333298
F2	C28	1.336444
F3	C28	1.332625
O4	C20	1.319161
O4	C13	1.433589
O5	C15	1.446485
O5	C23	1.318753
O6	C26	1.330337
O6	C29	1.424755
O7	C30	1.423585
O7	C27	1.320368
O8	C26	1.212632
N9	C23	1.330642
N9	C20	1.309834
N10	C23	1.315511
N10	C25	1.331655
C11	C12	1.397815
C11	C14	1.393920
C11	C13	1.503948
C12	C16	1.395890
C12	C17	1.481733
C13	H32	1.090237
C13	H31	1.088669
C14	H33	1.083499
C14	C18	1.384391
C15	C21	1.512959
C15	H34	1.091944
C15	C22	1.514234
C16	C19	1.384320
C16	H35	1.083015
C17	C27	1.346108
C17	C26	1.465666
C18	H36	1.082406
C18	C19	1.388018
C19	H37	1.082421
C20	C24	1.407646
C21	H38	1.091335
C21	H40	1.090580
C21	H39	1.090243
C22	H43	1.089868
C22	H42	1.091473
C22	H41	1.090793
C24	H44	1.079590
C24	C25	1.365475
C25	C28	1.507110
C27	H45	1.088005
C29	H48	1.086879
C29	H46	1.090553
C29	H47	1.090463
C30	H51	1.091300
C30	H50	1.090686
C30	H49	1.086754

Solvation input


CPCM Dielectric	-0.03539507Eh
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	-1560.13872074	Eh
Nuclear Repulsion	3115.63103655	Eh
Electronic Energy	-4675.76975729	Eh
One Electron Energy	-8335.80178100	Eh
Two Electron Energy	3660.03202371	Eh
Potential Energy	-3114.13693725	Eh
Kinetic Energy	1553.99821650	Eh
Virial Ratio	2.00395142
Dispersion correction	-0.027332645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.31764	-24.75339	0.56426
y	30.48406	-30.01114	0.47291
z	10.50730	-9.83252	0.67479
μ [Debye]			2.53846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13872074	Eh
Final Single Point Energy	-1560.16605339
CPCM Dielectric	-0.03539507	Eh
Nuclear Repulsion	3115.63103655	Eh
Dispersion correction	-0.027332645	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License