Cyhalothrin_gamma_CONF123_gas

Title:	Cyhalothrin_gamma_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456099
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_CONF123_gas
Cl	-2.072757	2.787110	2.587730
F	-1.130138	-0.046333	2.912373
F	-1.492152	-0.647759	0.876352
F	-3.128729	-0.024783	2.128631
O	1.486503	2.019668	-0.250956
O	2.567156	3.936173	0.134165
O	0.851509	-2.936567	-1.510774
N	4.416717	1.316691	-1.789526
C	-0.606708	3.717220	-1.675832
C	-1.081618	3.369544	-0.299601
C	0.284185	4.027495	-0.492000
C	-0.252980	2.649675	-2.683056
C	-1.245456	4.925618	-2.322613
C	-1.227106	1.980773	0.166897
C	1.565277	3.358795	-0.177923
C	-1.663518	1.636509	1.371999
C	2.627283	1.257174	0.116923
C	-1.852947	0.220313	1.823742
C	2.141757	-0.144955	0.377703
C	3.628315	1.304362	-0.954679
C	1.726184	-0.945013	-0.676718
C	2.040750	-0.599501	1.684042
C	1.214301	-2.210244	-0.424137
C	1.541898	-1.870031	1.924292
C	1.132181	-2.683127	0.881938
C	0.006643	-4.006293	-1.378124
C	-1.271497	-3.854547	-0.856343
C	0.443394	-5.238825	-1.836120
C	-2.110889	-4.955249	-0.790563
C	-0.410573	-6.330450	-1.773985
C	-1.685857	-6.194985	-1.247204
H	-1.807471	4.049490	0.134252
H	0.329310	5.073552	-0.213415
H	0.460174	3.042253	-3.408922
H	0.183823	1.751174	-2.257768
H	-1.149246	2.354927	-3.231087
H	-0.573016	5.372405	-3.056134
H	-2.164169	4.642607	-2.838479
H	-1.498911	5.695797	-1.593581
H	-0.992374	1.179221	-0.519614
H	3.088310	1.671665	1.018471
H	1.808335	-0.605159	-1.702607
H	2.348581	0.029537	2.509163
H	1.469620	-2.235835	2.939361
H	0.751440	-3.674145	1.088847
H	-1.608684	-2.888510	-0.505229
H	1.441110	-5.335114	-2.243532
H	-3.106947	-4.838932	-0.384622
H	-0.071455	-7.292493	-2.134298
H	-2.347312	-7.049094	-1.195676

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	1.723183
F2	C18	1.333668
F3	C18	1.334642
F4	C18	1.334410
O5	C15	1.343429
O5	C17	1.420602
O6	C15	1.197717
O7	C26	1.369565
O7	C23	1.356445
N8	C20	1.148346
C9	C12	1.509727
C9	C13	1.512134
C9	C10	1.496807
C9	C11	1.513743
C10	C14	1.472234
C10	H32	1.085089
C10	C11	1.528180
C11	H33	1.083458
C11	C15	1.478851
C12	H36	1.091104
C12	H34	1.090682
C12	H35	1.085804
C13	H39	1.090368
C13	H38	1.090984
C13	H37	1.090801
C14	H40	1.081148
C14	C16	1.327119
C16	C18	1.498521
C17	H41	1.094138
C17	C20	1.467182
C17	C19	1.506555
C19	C22	1.386844
C19	C21	1.387299
C21	H42	1.083835
C21	C23	1.388031
C22	H43	1.082254
C22	C24	1.385936
C23	C25	1.391472
C24	H44	1.081389
C24	C25	1.384014
C25	H45	1.081615
C26	C28	1.385513
C26	C27	1.388857
C27	H46	1.081759
C27	C29	1.385803
C28	H47	1.081986
C28	C30	1.387359
C29	C31	1.387847
C29	H48	1.081873
C30	H49	1.081829
C30	C31	1.386434
C31	H50	1.081517

Total SCF energy

	Value	Units
Total Energy	-1928.15838420	Eh
Nuclear Repulsion	3342.76225906	Eh
Electronic Energy	-5270.92064326	Eh
One Electron Energy	-9292.29057905	Eh
Two Electron Energy	4021.36993579	Eh
Potential Energy	-3849.84978523	Eh
Kinetic Energy	1921.69140103	Eh
Virial Ratio	2.00336526
Dispersion correction	-0.029537391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56832	-6.27014	-1.70182
y	-2.92386	2.45582	-0.46804
z	-26.24050	26.32197	0.08147
μ [Debye]			4.49107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1583842	Eh
Final Single Point Energy	-1928.18792159
Nuclear Repulsion	3342.76225906	Eh
Dispersion correction	-0.029537391	Eh

Report data

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