Cyhalothrin_CONF237_octanol

Title:	Cyhalothrin_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455921
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_CONF237_octanol
Cl	3.966654	-3.412072	1.307884
F	5.853374	-3.979992	-0.981089
F	4.318883	-4.233507	-2.470008
F	4.400019	-5.544201	-0.764274
O	-1.771680	-1.202342	-0.766026
O	-0.679109	-1.233872	1.191582
O	-2.813623	3.403041	1.853119
N	-4.730729	-2.574779	-1.295459
C	1.608593	-0.245949	-0.756509
C	1.876201	-1.636482	-0.241732
C	0.537099	-1.310264	-0.867971
C	1.485891	0.859778	0.262636
C	2.227977	0.214749	-2.053343
C	2.765853	-2.555554	-0.952817
C	-0.661736	-1.255043	-0.011348
C	3.674958	-3.346584	-0.394115
C	-3.020812	-1.001320	-0.102499
C	4.561366	-4.276719	-1.160199
C	-3.402038	0.456919	-0.166539
C	-3.980139	-1.873335	-0.781715
C	-2.961405	1.291838	0.853766
C	-4.096557	0.984536	-1.247247
C	-3.225913	2.651349	0.793346
C	-4.364488	2.345224	-1.288161
C	-3.937210	3.186937	-0.274088
C	-2.278721	4.648482	1.668028
C	-2.516572	5.579989	2.669662
C	-1.481363	4.970291	0.576167
C	-1.952231	6.843376	2.576414
C	-0.934581	6.243307	0.490784
C	-1.165148	7.184223	1.484909
H	1.869523	-1.724717	0.838572
H	0.362003	-1.680059	-1.872079
H	1.159869	0.514229	1.241078
H	2.456733	1.340216	0.396019
H	0.784631	1.624246	-0.079280
H	1.669385	1.063737	-2.451335
H	3.256563	0.541899	-1.890370
H	2.238602	-0.555756	-2.823307
H	2.670262	-2.597082	-2.031234
H	-2.968183	-1.333108	0.938274
H	-2.418329	0.891896	1.701099
H	-4.440320	0.349021	-2.053808
H	-4.920815	2.757055	-2.119648
H	-4.165436	4.244292	-0.315801
H	-3.134808	5.312505	3.517310
H	-1.277006	4.244035	-0.200409
H	-2.136906	7.565553	3.361182
H	-0.314527	6.494538	-0.360161
H	-0.731608	8.172768	1.411716

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	1.728056
F2	C18	1.337689
F3	C18	1.332766
F4	C18	1.337647
O5	C17	1.428639
O5	C15	1.343239
O6	C15	1.203242
O7	C26	1.368029
O7	C23	1.363137
N8	C20	1.148626
C9	C13	1.509191
C9	C12	1.508756
C9	C11	1.514361
C9	C10	1.506715
C10	C11	1.513865
C10	H32	1.083922
C10	C14	1.463494
C11	C15	1.474469
C11	H33	1.084269
C12	H34	1.087678
C12	H35	1.091396
C12	H36	1.092284
C13	H38	1.091594
C13	H39	1.089328
C13	H37	1.091423
C14	H40	1.083441
C14	C16	1.328288
C16	C18	1.495913
C17	C19	1.508607
C17	H41	1.093646
C17	C20	1.463575
C19	C21	1.390061
C19	C22	1.388764
C21	H42	1.082986
C21	C23	1.386321
C22	H43	1.082863
C22	C24	1.387419
C23	C25	1.390041
C24	H44	1.081885
C24	C25	1.385421
C25	H45	1.082509
C26	C27	1.388362
C26	C28	1.389785
C27	C29	1.386839
C27	H46	1.082714
C28	H47	1.082719
C28	C30	1.388103
C29	H48	1.082361
C29	C31	1.388186
C30	C31	1.388081
C30	H49	1.082447
C31	H50	1.081913

Solvation input


CPCM Dielectric	-0.03172021Eh
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	-1928.18938358	Eh
Nuclear Repulsion	3057.88176290	Eh
Electronic Energy	-4986.07114648	Eh
One Electron Energy	-8722.08076762	Eh
Two Electron Energy	3736.00962114	Eh
Potential Energy	-3849.79182234	Eh
Kinetic Energy	1921.60243875	Eh
Virial Ratio	2.00342784
Dispersion correction	-0.024575021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.40249	28.58648	0.18398
y	52.42078	-49.37669	3.04409
z	-0.28140	-0.60089	-0.88230
μ [Debye]			8.06948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18938358	Eh
Final Single Point Energy	-1928.21395861
CPCM Dielectric	-0.03172021	Eh
Nuclear Repulsion	3057.8817629	Eh
Dispersion correction	-0.024575021	Eh

Report data

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