Cyhalothrin_CONF8_octanol

Title:	Cyhalothrin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455992
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_CONF8_octanol
Cl	3.127746	-4.137069	0.912936
F	4.683913	-4.380915	-1.655677
F	5.836190	-3.345181	-0.172924
F	5.078147	-2.277994	-1.881818
O	-1.516872	-0.283751	-1.403853
O	-1.425634	-1.650602	0.363553
O	-3.287408	3.466391	1.577519
N	-3.641549	0.373021	-3.832758
C	1.298190	-0.059572	0.734363
C	1.569736	-1.466190	0.269055
C	0.568766	-0.604349	-0.473821
C	0.582920	0.103011	2.052332
C	2.293795	1.041372	0.462943
C	2.807470	-1.816934	-0.429121
C	-0.866304	-0.932502	-0.421787
C	3.532220	-2.913043	-0.236935
C	-2.924130	-0.425188	-1.449678
C	4.785542	-3.225028	-0.991410
C	-3.648926	0.409283	-0.413838
C	-3.307322	0.023288	-2.790966
C	-3.061862	1.561786	0.096328
C	-4.925718	0.028630	-0.033646
C	-3.775134	2.335032	1.003568
C	-5.629621	0.821541	0.862453
C	-5.063226	1.970102	1.384015
C	-2.040593	3.933396	1.236818
C	-1.849751	4.614695	0.043557
C	-1.000066	3.757187	2.134569
C	-0.591777	5.120484	-0.251243
C	0.252614	4.273604	1.831452
C	0.460971	4.951209	0.638435
H	1.141014	-2.238605	0.897130
H	0.898722	-0.197392	-1.423100
H	-0.062369	-0.736025	2.303146
H	1.317047	0.199761	2.854070
H	-0.024314	1.010200	2.051159
H	3.093916	1.026782	1.205105
H	2.749653	0.977566	-0.524276
H	1.798587	2.011985	0.528196
H	3.160115	-1.120349	-1.180096
H	-3.221930	-1.475146	-1.355888
H	-2.065798	1.851707	-0.212023
H	-5.371261	-0.873159	-0.434610
H	-6.629154	0.537023	1.163368
H	-5.609691	2.585342	2.087796
H	-2.673801	4.750472	-0.645773
H	-1.171112	3.230228	3.064839
H	-0.436578	5.652943	-1.180511
H	1.066929	4.141235	2.531772
H	1.439058	5.350784	0.404679

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	1.727438
F2	C18	1.337032
F3	C18	1.337242
F4	C18	1.332410
O5	C15	1.344831
O5	C17	1.415090
O6	C15	1.202197
O7	C26	1.374307
O7	C23	1.359143
N8	C20	1.148630
C9	C13	1.508965
C9	C12	1.508339
C9	C10	1.506261
C9	C11	1.512795
C10	C14	1.463713
C10	H32	1.083931
C10	C11	1.515446
C11	H33	1.084258
C11	C15	1.473030
C12	H34	1.087790
C12	H35	1.091369
C12	H36	1.091662
C13	H37	1.091426
C13	H39	1.091594
C13	H38	1.089256
C14	C16	1.328026
C14	H40	1.083306
C16	C18	1.495788
C17	H41	1.095396
C17	C20	1.465271
C17	C19	1.514805
C19	C21	1.390387
C19	C22	1.385511
C21	C23	1.389155
C21	H42	1.082256
C22	C24	1.388229
C22	H43	1.082822
C23	C25	1.391796
C24	H44	1.081927
C24	C25	1.382759
C25	H45	1.082798
C26	C28	1.385533
C26	C27	1.387249
C27	C29	1.387526
C27	H46	1.082899
C28	H47	1.082749
C28	C30	1.388443
C29	H48	1.082191
C29	C31	1.388690
C30	H49	1.082164
C30	C31	1.387750
C31	H50	1.082107

Solvation input


CPCM Dielectric	-0.03355089Eh
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	-1928.18928769	Eh
Nuclear Repulsion	3170.05757542	Eh
Electronic Energy	-5098.24686311	Eh
One Electron Energy	-8946.35472482	Eh
Two Electron Energy	3848.10786171	Eh
Potential Energy	-3849.81176986	Eh
Kinetic Energy	1921.62248218	Eh
Virial Ratio	2.00341732
Dispersion correction	-0.027614123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.68510	28.97491	0.28982
y	39.81538	-38.32611	1.48927
z	13.82363	-12.63594	1.18768
μ [Debye]			4.89751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18928769	Eh
Final Single Point Energy	-1928.21690181
CPCM Dielectric	-0.03355089	Eh
Nuclear Repulsion	3170.05757542	Eh
Dispersion correction	-0.027614123	Eh

Report data

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