Cyhalothrin_CONF12_octanol

Title:	Cyhalothrin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455852
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF12_octanol
Cl	2.605216	-0.682287	-2.648442
F	4.563190	-0.532962	0.699742
F	4.425635	0.908266	-0.892599
F	5.285142	-1.022545	-1.267687
O	-2.296271	-1.386725	1.286308
O	-2.090098	-1.843392	-0.887828
O	-1.744074	3.600735	0.234420
N	-5.243515	-2.682836	0.205536
C	0.417938	-3.456735	0.102226
C	0.851962	-2.135294	-0.471593
C	-0.232135	-2.181996	0.592777
C	-0.317000	-4.403598	-0.813868
C	1.298819	-4.170103	1.100394
C	2.147971	-1.546466	-0.131567
C	-1.604103	-1.803853	0.211588
C	2.964828	-0.926243	-0.976145
C	-3.590857	-0.846549	1.060996
C	4.311045	-0.391842	-0.601175
C	-3.553812	0.413571	0.222612
C	-4.498967	-1.876405	0.543500
C	-2.673591	1.410182	0.630226
C	-4.352957	0.596686	-0.895203
C	-2.574186	2.578017	-0.111555
C	-4.267268	1.786352	-1.606123
C	-3.373910	2.773707	-1.231216
C	-0.568984	3.351221	0.893636
C	-0.263863	4.160644	1.977003
C	0.319953	2.373628	0.463629
C	0.945303	3.990873	2.637048
C	1.517549	2.205882	1.142067
C	1.836994	3.010656	2.227517
H	0.491896	-1.942208	-1.475628
H	0.058993	-1.872620	1.590072
H	-0.860025	-3.903181	-1.611921
H	0.400434	-5.080115	-1.281717
H	-1.025905	-5.014257	-0.251557
H	1.749900	-3.502592	1.833478
H	0.713414	-4.907047	1.652597
H	2.103280	-4.702445	0.589782
H	2.475597	-1.634570	0.897162
H	-3.953249	-0.601415	2.063058
H	-2.068929	1.272724	1.518401
H	-5.038339	-0.172872	-1.225644
H	-4.890410	1.934452	-2.478098
H	-3.294247	3.692665	-1.797991
H	-0.965207	4.921321	2.295798
H	0.089524	1.748832	-0.390459
H	1.184495	4.626842	3.479175
H	2.209682	1.443790	0.810964
H	2.776437	2.875959	2.747176

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	C16	1.727835
F2	C18	1.332620
F3	C18	1.337288
F4	C18	1.338241
O5	C15	1.344662
O5	C17	1.420742
O6	C15	1.202693
O7	C26	1.370277
O7	C23	1.361887
N8	C20	1.148435
C9	C13	1.510359
C9	C10	1.504610
C9	C12	1.508612
C9	C11	1.512678
C10	C14	1.463549
C10	H32	1.083982
C10	C11	1.519977
C11	H33	1.084005
C11	C15	1.473293
C12	H36	1.091625
C12	H34	1.087282
C12	H35	1.091453
C13	H37	1.089246
C13	H38	1.091198
C13	H39	1.091453
C14	C16	1.328625
C14	H40	1.083229
C16	C18	1.496157
C17	C19	1.513989
C17	H41	1.093411
C17	C20	1.467334
C19	C22	1.386245
C19	C21	1.390745
C21	H42	1.083220
C21	C23	1.387068
C22	C24	1.388544
C22	H43	1.082201
C23	C25	1.389782
C24	C25	1.383298
C24	H44	1.081933
C25	H45	1.082619
C26	C27	1.386344
C26	C28	1.389533
C27	H46	1.082656
C27	C29	1.388007
C28	H47	1.083021
C28	C30	1.386598
C29	H48	1.082057
C29	C31	1.386958
C30	H49	1.081416
C30	C31	1.388491
C31	H50	1.082008

Solvation input


CPCM Dielectric	-0.03484701Eh
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	-1928.18826017	Eh
Nuclear Repulsion	3280.85731709	Eh
Electronic Energy	-5209.04557726	Eh
One Electron Energy	-9168.28467076	Eh
Two Electron Energy	3959.23909350	Eh
Potential Energy	-3849.80605797	Eh
Kinetic Energy	1921.61779780	Eh
Virial Ratio	2.00341923
Dispersion correction	-0.028035045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.22471	24.96778	0.74307
y	-8.02929	8.10905	0.07975
z	13.81575	-11.79341	2.02233
μ [Debye]			5.48012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18826017	Eh
Final Single Point Energy	-1928.21629522
CPCM Dielectric	-0.03484701	Eh
Nuclear Repulsion	3280.85731709	Eh
Dispersion correction	-0.028035045	Eh

Report data

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