Cyhalothrin_CONF228_octanol

Title:	Cyhalothrin_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455917
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_CONF228_octanol
Cl	3.162237	-5.172603	0.503508
F	4.464294	-4.350710	-3.058841
F	3.433660	-6.116801	-2.380634
F	5.313320	-5.570713	-1.502296
O	-0.762341	-0.342422	-0.797952
O	-0.220634	-1.375086	1.117167
O	-3.771777	3.792692	1.907700
N	-3.672632	-1.432268	-1.986375
C	2.691852	-0.754596	0.101487
C	2.348805	-2.200976	-0.124019
C	1.409641	-1.114717	-0.617942
C	2.670556	-0.250945	1.523089
C	3.756729	-0.093632	-0.740118
C	3.058583	-3.013057	-1.112353
C	0.089372	-0.980506	0.024550
C	3.448802	-4.270972	-0.942256
C	-2.097841	-0.122716	-0.361178
C	4.167765	-5.073365	-1.978730
C	-2.418155	1.350670	-0.381439
C	-2.971844	-0.862321	-1.276777
C	-2.911986	1.947372	0.767340
C	-2.221743	2.099897	-1.536881
C	-3.231484	3.300497	0.759824
C	-2.537037	3.448078	-1.527387
C	-3.048565	4.057598	-0.389483
C	-3.630347	5.110799	2.252698
C	-4.754081	5.756984	2.746091
C	-2.405867	5.763832	2.186176
C	-4.649859	7.071007	3.180106
C	-2.320201	7.082083	2.609837
C	-3.436809	7.740946	3.107330
H	2.009478	-2.724340	0.762179
H	1.413925	-0.920697	-1.684429
H	1.983851	-0.795621	2.166528
H	3.668214	-0.349563	1.954652
H	2.400992	0.806307	1.555172
H	3.650357	0.991308	-0.691389
H	4.750475	-0.345756	-0.365627
H	3.712784	-0.374835	-1.791476
H	3.284602	-2.549639	-2.065167
H	-2.259098	-0.527579	0.641658
H	-3.059355	1.366966	1.670482
H	-1.837169	1.640430	-2.438818
H	-2.396558	4.039172	-2.422693
H	-3.305606	5.108590	-0.414434
H	-5.699422	5.231306	2.797389
H	-1.524976	5.255603	1.814040
H	-5.525809	7.571881	3.571846
H	-1.367864	7.593720	2.556401
H	-3.359727	8.767283	3.441184

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	1.727800
F2	C18	1.332966
F3	C18	1.337608
F4	C18	1.336653
O5	C15	1.345019
O5	C17	1.422182
O6	C15	1.202335
O7	C23	1.360806
O7	C26	1.369829
N8	C20	1.148683
C9	C12	1.508334
C9	C13	1.509681
C9	C10	1.503512
C9	C11	1.513714
C10	H32	1.083697
C10	C11	1.518535
C10	C14	1.462896
C11	C15	1.474422
C11	H33	1.084000
C12	H35	1.091464
C12	H36	1.091547
C12	H34	1.087313
C13	H38	1.091486
C13	H37	1.091231
C13	H39	1.089202
C14	C16	1.327989
C14	H40	1.083372
C16	C18	1.494999
C17	H41	1.093434
C17	C19	1.507938
C17	C20	1.466021
C19	C22	1.391030
C19	C21	1.385502
C21	H42	1.083630
C21	C23	1.390353
C22	H43	1.082819
C22	C24	1.384591
C23	C25	1.388369
C24	H44	1.081989
C24	C25	1.388525
C25	H45	1.082255
C26	C27	1.387000
C26	C28	1.389327
C27	C29	1.387764
C27	H46	1.082884
C28	C30	1.387304
C28	H47	1.082936
C29	C31	1.387662
C29	H48	1.082416
C30	H49	1.082393
C30	C31	1.388673
C31	H50	1.082020

Solvation input


CPCM Dielectric	-0.03315318Eh
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	-1928.18934511	Eh
Nuclear Repulsion	2973.62812769	Eh
Electronic Energy	-4901.81747280	Eh
One Electron Energy	-8553.77562175	Eh
Two Electron Energy	3651.95814895	Eh
Potential Energy	-3849.80639850	Eh
Kinetic Energy	1921.61705339	Eh
Virial Ratio	2.00342019
Dispersion correction	-0.023012527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.94370	21.06075	1.11705
y	59.22795	-55.66634	3.56161
z	16.02183	-15.65420	0.36764
μ [Debye]			9.53361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18934511	Eh
Final Single Point Energy	-1928.21235764
CPCM Dielectric	-0.03315318	Eh
Nuclear Repulsion	2973.62812769	Eh
Dispersion correction	-0.023012527	Eh

Report data

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