Cyhalothrin_CONF84_gas

Title:	Cyhalothrin_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455827
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_CONF84_gas
Cl	4.966842	-1.349982	-1.014025
F	4.388647	-5.079264	-0.109074
F	5.867012	-3.685267	0.605700
F	5.838577	-4.246699	-1.467057
O	-1.250959	-1.154205	0.823876
O	0.221346	0.343848	0.053502
O	-3.528655	4.142153	-0.481918
N	-3.501085	-1.198995	3.251328
C	0.734785	-2.018892	-2.001962
C	1.871914	-1.857716	-1.030362
C	0.454654	-1.971414	-0.515272
C	0.400857	-0.840801	-2.883765
C	0.510363	-3.349666	-2.680076
C	2.814825	-2.943174	-0.750562
C	-0.161413	-0.789704	0.123524
C	4.136895	-2.827884	-0.713331
C	-1.974444	-0.098223	1.438980
C	5.063190	-3.969068	-0.417726
C	-2.810557	0.676613	0.448127
C	-2.825565	-0.734903	2.446979
C	-2.754104	2.060340	0.457021
C	-3.630506	0.005589	-0.449381
C	-3.545537	2.785632	-0.426164
C	-4.391813	0.739259	-1.344452
C	-4.360477	2.124345	-1.334784
C	-3.243813	4.858649	0.650067
C	-2.252283	5.823960	0.577592
C	-3.957270	4.660192	1.825434
C	-1.974019	6.599482	1.694054
C	-3.661820	5.434167	2.936178
C	-2.670915	6.404446	2.876427
H	2.287332	-0.857481	-0.988695
H	0.164989	-2.918133	-0.072550
H	0.622613	0.116571	-2.419107
H	0.976391	-0.902859	-3.808488
H	-0.657321	-0.846885	-3.151169
H	0.666592	-4.201816	-2.019639
H	-0.512593	-3.413484	-3.053166
H	1.182958	-3.462837	-3.531484
H	2.402536	-3.923904	-0.549220
H	-1.292911	0.584415	1.957566
H	-2.089835	2.570017	1.143832
H	-3.681300	-1.075334	-0.448813
H	-5.033190	0.228360	-2.049936
H	-4.964091	2.698573	-2.025091
H	-1.709384	5.965229	-0.347654
H	-4.736976	3.910230	1.872570
H	-1.201719	7.355174	1.637533
H	-4.215836	5.280055	3.852565
H	-2.447362	7.007489	3.745973

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	1.721460
F2	C18	1.335219
F3	C18	1.331944
F4	C18	1.333941
O5	C15	1.345535
O5	C17	1.420170
O6	C15	1.198477
O7	C26	1.369632
O7	C23	1.357771
N8	C20	1.148341
C9	C10	1.504343
C9	C12	1.508967
C9	C11	1.513597
C9	C13	1.510352
C10	H32	1.083872
C10	C11	1.512240
C10	C14	1.464783
C11	C15	1.477849
C11	H33	1.084521
C12	H34	1.087034
C12	H36	1.091459
C12	H35	1.090964
C13	H39	1.090911
C13	H38	1.090737
C13	H37	1.089378
C14	C16	1.327610
C14	H40	1.082752
C16	C18	1.499235
C17	H41	1.095177
C17	C20	1.464865
C17	C19	1.510379
C19	C21	1.384907
C19	C22	1.388564
C21	H42	1.082928
C21	C23	1.390119
C22	H43	1.082116
C22	C24	1.385284
C23	C25	1.388171
C24	C25	1.385474
C24	H44	1.081707
C25	H45	1.081948
C26	C28	1.389206
C26	C27	1.385716
C27	C29	1.387571
C27	H46	1.082024
C28	C30	1.385670
C28	H47	1.082869
C29	C31	1.386257
C29	H48	1.081995
C30	C31	1.388130
C30	H49	1.081873
C31	H50	1.081548

Total SCF energy

	Value	Units
Total Energy	-1928.16504659	Eh
Nuclear Repulsion	3051.46755415	Eh
Electronic Energy	-4979.63260075	Eh
One Electron Energy	-8709.65168728	Eh
Two Electron Energy	3730.01908653	Eh
Potential Energy	-3849.85290921	Eh
Kinetic Energy	1921.68786261	Eh
Virial Ratio	2.00337057
Dispersion correction	-0.024499418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.29595	43.71156	-0.58439
y	26.99268	-26.43001	0.56266
z	-7.28427	6.14403	-1.14024
μ [Debye]			3.55693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16504659	Eh
Final Single Point Energy	-1928.18954601
Nuclear Repulsion	3051.46755415	Eh
Dispersion correction	-0.024499418	Eh

Report data

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