Cyhalothrin_gamma_CONF236_gas

Title:	Cyhalothrin_gamma_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456172
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_gamma_CONF236_gas
Cl	-2.780023	2.149438	2.010376
F	-3.975661	0.236236	-0.057037
F	-2.578064	-0.703667	1.273222
F	-2.064442	-0.426467	-0.800150
O	2.678733	2.370885	0.478833
O	1.625238	1.869321	-1.423537
O	1.074746	-2.966832	-0.968973
N	4.878469	0.809672	-1.632751
C	-0.146404	4.347376	-0.972280
C	-0.636317	3.426152	0.112598
C	0.863335	3.701915	-0.069235
C	-0.278021	3.987348	-2.432948
C	-0.369074	5.821792	-0.719892
C	-1.189395	2.098649	-0.169085
C	1.731518	2.571785	-0.459550
C	-2.100724	1.479849	0.572527
C	3.328851	1.105626	0.450616
C	-2.677150	0.136002	0.240914
C	2.342447	-0.020700	0.673612
C	4.162392	0.944201	-0.745157
C	2.157125	-1.035743	-0.245950
C	1.585885	0.013679	1.842824
C	1.208104	-2.024576	-0.001903
C	0.635946	-0.965143	2.065981
C	0.436891	-1.989602	1.151514
C	0.350240	-4.100421	-0.711871
C	0.843666	-5.067618	0.152767
C	-0.857738	-4.280814	-1.364756
C	0.113802	-6.227000	0.360864
C	-1.574935	-5.450216	-1.156258
C	-1.095350	-6.422460	-0.292110
H	-1.055696	3.912464	0.984885
H	1.289388	4.329499	0.705116
H	0.487091	4.503488	-3.013935
H	-0.180692	2.929162	-2.648245
H	-1.251032	4.319602	-2.797435
H	-1.369306	6.117975	-1.038620
H	-0.267760	6.081623	0.334659
H	0.351412	6.420272	-1.279358
H	-0.830246	1.569712	-1.041483
H	4.016889	1.150495	1.299008
H	2.724053	-1.067807	-1.167687
H	1.723860	0.806983	2.566305
H	0.034203	-0.935646	2.964074
H	-0.317929	-2.740186	1.340681
H	1.792096	-4.914653	0.651903
H	-1.224399	-3.513767	-2.034060
H	0.495850	-6.983965	1.032952
H	-2.515727	-5.597208	-1.669877
H	-1.658972	-7.331395	-0.130870

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	1.725458
F2	C18	1.336021
F3	C18	1.334362
F4	C18	1.332515
O5	C15	1.348384
O5	C17	1.422789
O6	C15	1.197507
O7	C23	1.356781
O7	C26	1.369684
N8	C20	1.148341
C9	C13	1.512344
C9	C12	1.510131
C9	C10	1.505201
C9	C11	1.500561
C10	H32	1.083173
C10	C14	1.465437
C10	C11	1.535599
C11	C15	1.477593
C11	H33	1.083975
C12	H35	1.084243
C12	H36	1.090868
C12	H34	1.090570
C13	H38	1.090805
C13	H37	1.090769
C13	H39	1.091000
C14	C16	1.327939
C14	H40	1.081592
C16	C18	1.499386
C17	H41	1.093242
C17	C20	1.466534
C17	C19	1.513714
C19	C22	1.393063
C19	C21	1.382118
C21	C23	1.392117
C21	H42	1.082605
C22	H43	1.082494
C22	C24	1.382127
C23	C25	1.387935
C24	C25	1.387584
C24	H44	1.081451
C25	H45	1.081163
C26	C27	1.387998
C26	C28	1.384923
C27	C29	1.385703
C27	H46	1.082615
C28	H47	1.082021
C28	C30	1.387568
C29	H48	1.081970
C29	C31	1.388030
C30	H49	1.081897
C30	C31	1.386366
C31	H50	1.081587

Total SCF energy

	Value	Units
Total Energy	-1928.15864976	Eh
Nuclear Repulsion	3343.91638174	Eh
Electronic Energy	-5272.07503150	Eh
One Electron Energy	-9295.37397200	Eh
Two Electron Energy	4023.29894051	Eh
Potential Energy	-3849.84404273	Eh
Kinetic Energy	1921.68539297	Eh
Virial Ratio	2.00336853
Dispersion correction	-0.029143556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.91260	-14.69972	-0.78712
y	6.32329	-5.56978	0.75351
z	-7.76029	9.03539	1.27510
μ [Debye]			4.26328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15864976	Eh
Final Single Point Energy	-1928.18779331
Nuclear Repulsion	3343.91638174	Eh
Dispersion correction	-0.029143556	Eh

Report data

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