Cyhalothrin_CONF283_octanol

Title:	Cyhalothrin_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455935
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_CONF283_octanol
Cl	2.612127	0.394591	1.585975
F	4.673763	-2.890598	1.717618
F	4.164902	-1.528664	3.302055
F	5.343306	-0.845180	1.643433
O	-1.639209	-1.326002	0.034264
O	-2.137245	-3.453838	-0.402699
O	-2.238822	3.800716	-0.212038
N	-4.443945	-1.247881	-1.879845
C	0.881965	-2.127742	-1.671156
C	1.152719	-1.687174	-0.255077
C	0.130583	-2.771615	-0.528448
C	0.197262	-1.136718	-2.580317
C	1.871271	-3.007693	-2.394427
C	2.382711	-2.045604	0.451124
C	-1.316349	-2.578334	-0.302335
C	3.069527	-1.240177	1.253611
C	-3.005424	-1.030562	0.294961
C	4.316079	-1.633948	1.977532
C	-3.040392	0.378778	0.825714
C	-3.801275	-1.167775	-0.931263
C	-2.653678	1.430310	0.000735
C	-3.385129	0.602607	2.148902
C	-2.593481	2.713234	0.523375
C	-3.340331	1.896659	2.652057
C	-2.938941	2.950002	1.850971
C	-1.482478	3.654045	-1.347798
C	-1.966352	4.215658	-2.518917
C	-0.245412	3.021650	-1.315357
C	-1.198677	4.147457	-3.673909
C	0.505180	2.949320	-2.479901
C	0.034088	3.510280	-3.660656
H	0.746928	-0.713794	-0.008630
H	0.432849	-3.790630	-0.312667
H	-0.420268	-1.652501	-3.318011
H	-0.434124	-0.425872	-2.050304
H	0.947702	-0.560243	-3.124047
H	2.690532	-2.410475	-2.798842
H	2.300852	-3.782264	-1.760118
H	1.381965	-3.509608	-3.230995
H	2.759295	-3.052424	0.316311
H	-3.417810	-1.722829	1.035290
H	-2.401998	1.245067	-1.036933
H	-3.679748	-0.222143	2.784831
H	-3.606880	2.083290	3.683792
H	-2.891564	3.956636	2.246616
H	-2.931081	4.707421	-2.523909
H	0.133200	2.591480	-0.395499
H	-1.573417	4.590410	-4.587732
H	1.469487	2.457691	-2.459152
H	0.627262	3.454332	-4.563894

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	1.729782
F2	C18	1.332165
F3	C18	1.337273
F4	C18	1.337525
O5	C17	1.421897
O5	C15	1.336366
O6	C15	1.204346
O7	C26	1.372414
O7	C23	1.359865
N8	C20	1.148586
C9	C13	1.508695
C9	C11	1.511598
C9	C10	1.507544
C9	C12	1.509146
C10	C14	1.462899
C10	C11	1.515093
C10	H32	1.082992
C11	H33	1.084582
C11	C15	1.477192
C12	H36	1.091387
C12	H35	1.088515
C12	H34	1.091590
C13	H37	1.091517
C13	H38	1.089426
C13	H39	1.091414
C14	H40	1.083364
C14	C16	1.328313
C16	C18	1.494326
C17	C19	1.506373
C17	H41	1.094250
C17	C20	1.468275
C19	C22	1.385557
C19	C21	1.391351
C21	H42	1.083703
C21	C23	1.386604
C22	H43	1.082321
C22	C24	1.389152
C23	C25	1.392089
C24	C25	1.382890
C24	H44	1.081830
C25	H45	1.082632
C26	C28	1.389715
C26	C27	1.386024
C27	H46	1.082847
C27	C29	1.388518
C28	H47	1.083758
C28	C30	1.387365
C29	H48	1.082455
C29	C31	1.387761
C30	H49	1.082598
C30	C31	1.389527
C31	H50	1.082046

Solvation input


CPCM Dielectric	-0.03608473Eh
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	-1928.18862078	Eh
Nuclear Repulsion	3235.09149679	Eh
Electronic Energy	-5163.28011757	Eh
One Electron Energy	-9076.37076939	Eh
Two Electron Energy	3913.09065181	Eh
Potential Energy	-3849.80812411	Eh
Kinetic Energy	1921.61950333	Eh
Virial Ratio	2.00341853
Dispersion correction	-0.027339722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08872	25.05357	0.96485
y	6.85811	-6.55079	0.30732
z	-28.58835	28.73519	0.14684
μ [Debye]			2.60076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18862078	Eh
Final Single Point Energy	-1928.2159605
CPCM Dielectric	-0.03608473	Eh
Nuclear Repulsion	3235.09149679	Eh
Dispersion correction	-0.027339722	Eh

Report data

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