Cyhalothrin_CONF5_gas

Title:	Cyhalothrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455806
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_CONF5_gas
Cl	1.879769	0.187381	-1.138707
F	4.737556	0.063277	-0.237313
F	4.330835	-0.748184	1.717757
F	3.561567	1.183892	1.164530
O	-1.956070	-1.856828	-0.238290
O	-2.535982	-2.409013	1.849279
O	-1.173177	3.131116	0.696730
N	-3.560604	-1.007047	-2.997864
C	0.399599	-3.848204	0.330658
C	0.781268	-2.405677	0.164036
C	-0.301326	-2.793701	1.155666
C	-0.309652	-4.516198	-0.823558
C	1.295050	-4.792935	1.094931
C	2.020646	-1.803953	0.664226
C	-1.706884	-2.356727	0.987846
C	2.560184	-0.690559	0.177370
C	-3.208448	-1.218760	-0.417256
C	3.806020	-0.047781	0.710650
C	-3.248646	0.150364	0.223270
C	-3.390386	-1.110553	-1.866807
C	-2.146305	0.991863	0.123048
C	-4.395279	0.555860	0.885299
C	-2.210543	2.258834	0.687765
C	-4.446163	1.824334	1.444062
C	-3.364082	2.677758	1.343755
C	-0.234874	3.170655	-0.296000
C	1.067636	3.446889	0.093730
C	-0.554636	3.025972	-1.639727
C	2.053482	3.592602	-0.868021
C	0.446958	3.157961	-2.590568
C	1.750019	3.446024	-2.213080
H	0.409327	-1.957568	-0.748100
H	-0.024429	-2.791934	2.204117
H	0.421477	-4.975498	-1.490289
H	-0.969975	-5.307156	-0.463657
H	-0.904501	-3.826915	-1.418294
H	2.088239	-5.175929	0.451075
H	1.764250	-4.332326	1.964003
H	0.718740	-5.645727	1.456434
H	2.518807	-2.277166	1.501556
H	-4.021143	-1.834465	-0.017564
H	-1.244656	0.662348	-0.379541
H	-5.240958	-0.113558	0.974317
H	-5.336033	2.149662	1.965563
H	-3.394290	3.667736	1.779112
H	1.298074	3.553730	1.145326
H	-1.571552	2.822824	-1.950161
H	3.067988	3.807171	-0.560304
H	0.197257	3.045021	-3.637242
H	2.523497	3.550720	-2.961568

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	1.722150
F2	C18	1.333689
F3	C18	1.334264
F4	C18	1.335209
O5	C15	1.347369
O5	C17	1.416902
O6	C15	1.196747
O7	C26	1.366561
O7	C23	1.355391
N8	C20	1.148467
C9	C10	1.501439
C9	C13	1.509458
C9	C11	1.511261
C9	C12	1.510453
C10	C14	1.465715
C10	H32	1.082189
C10	C11	1.518520
C11	H33	1.084401
C11	C15	1.481453
C12	H35	1.091407
C12	H36	1.087505
C12	H34	1.090888
C13	H38	1.089769
C13	H39	1.090904
C13	H37	1.091047
C14	H40	1.083151
C14	C16	1.329577
C16	C18	1.499886
C17	C19	1.512081
C17	C20	1.464926
C17	H41	1.095134
C19	C21	1.390439
C19	C22	1.384730
C21	H42	1.083581
C21	C23	1.388613
C22	C24	1.387023
C22	H43	1.082228
C23	C25	1.391572
C24	H44	1.081513
C24	C25	1.381772
C25	H45	1.081899
C26	C28	1.388806
C26	C27	1.387345
C27	C29	1.384951
C27	H46	1.081837
C28	H47	1.082477
C28	C30	1.387339
C29	H48	1.081643
C29	C31	1.386636
C30	C31	1.386883
C30	H49	1.081958
C31	H50	1.081417

Total SCF energy

	Value	Units
Total Energy	-1928.16062802	Eh
Nuclear Repulsion	3364.79814887	Eh
Electronic Energy	-5292.95877689	Eh
One Electron Energy	-9336.63873074	Eh
Two Electron Energy	4043.67995385	Eh
Potential Energy	-3849.84265143	Eh
Kinetic Energy	1921.68202341	Eh
Virial Ratio	2.00337132
Dispersion correction	-0.029718234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49524	21.68377	0.18853
y	-14.83079	13.97744	-0.85335
z	-0.98886	1.70394	0.71508
μ [Debye]			2.87019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16062802	Eh
Final Single Point Energy	-1928.19034625
Nuclear Repulsion	3364.79814887	Eh
Dispersion correction	-0.029718234	Eh

Report data

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