Cyfluthrin_beta_CONF30_gas

Title:	Cyfluthrin_beta_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455403
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF30_gas
Cl	-5.065373	2.367328	-0.988683
Cl	-5.329892	4.492806	0.943304
F	4.537070	-3.304415	1.510669
O	1.236183	1.782090	0.248562
O	-0.162803	0.579798	-1.022278
O	2.970831	-3.483080	-0.632404
N	4.006674	3.395271	-0.595637
C	-1.912939	0.650144	1.572599
C	-2.436518	1.646961	0.581179
C	-0.968337	1.663550	0.952750
C	-1.871258	-0.800537	1.157496
C	-2.205537	0.831871	3.043281
C	-3.283493	2.777065	0.986726
C	0.032467	1.267348	-0.057335
C	-4.406517	3.154074	0.387660
C	2.331845	1.391501	-0.577364
C	2.973385	0.138093	-0.039644
C	3.261154	2.522149	-0.577011
C	2.661556	-1.086022	-0.617602
C	3.819943	0.193942	1.059839
C	3.187325	-2.259755	-0.095965
C	4.355937	-0.970908	1.579635
C	4.031067	-2.182971	1.006910
C	1.730710	-3.816376	-1.105579
C	0.561479	-3.441009	-0.457738
C	1.685015	-4.602546	-2.246872
C	-0.658844	-3.853902	-0.969314
C	0.457860	-5.017222	-2.740084
C	-0.718761	-4.641120	-2.109304
H	-2.645185	1.237464	-0.400782
H	-0.641578	2.453878	1.619168
H	-2.809931	-1.282320	1.435984
H	-1.730523	-0.935711	0.088158
H	-1.066273	-1.326378	1.675572
H	-2.161428	1.871330	3.365267
H	-3.200342	0.453764	3.283283
H	-1.483700	0.276355	3.643361
H	-2.978632	3.362546	1.845228
H	1.997810	1.232141	-1.606786
H	1.997854	-1.130576	-1.472192
H	4.077192	1.143822	1.510132
H	5.021614	-0.946991	2.431681
H	0.595715	-2.835460	0.438544
H	2.606898	-4.889125	-2.735351
H	-1.569621	-3.559580	-0.464482
H	0.424286	-5.633482	-3.628643
H	-1.674551	-4.960712	-2.501233

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	C15	1.716794
Cl2	C15	1.718594
F3	C23	1.329454
O4	C14	1.344420
O4	C16	1.426600
O5	C14	1.200821
O6	C21	1.353204
O6	C24	1.368532
N7	C18	1.148255
C8	C10	1.517721
C8	C12	1.510478
C8	C9	1.500231
C8	C11	1.509478
C9	C10	1.514561
C9	H30	1.084194
C9	C13	1.469343
C10	C14	1.476095
C10	H31	1.084206
C11	H33	1.086997
C11	H34	1.092205
C11	H32	1.091227
C12	H35	1.089080
C12	H36	1.090964
C12	H37	1.090753
C13	H38	1.082938
C13	C15	1.327478
C16	C17	1.507232
C16	H39	1.093931
C16	C18	1.463551
C17	C20	1.388756
C17	C19	1.389147
C19	H40	1.082963
C19	C21	1.387872
C20	H41	1.082226
C20	C22	1.383601
C21	C23	1.390730
C22	H42	1.081518
C22	C23	1.379366
C24	C26	1.386615
C24	C25	1.388416
C25	H43	1.082212
C25	C27	1.386138
C26	H44	1.081946
C26	C28	1.386046
C27	C29	1.386679
C27	H45	1.082125
C28	H46	1.081869
C28	C29	1.387001
C29	H47	1.081333

Total SCF energy

	Value	Units
Total Energy	-2149.91366021	Eh
Nuclear Repulsion	2936.58859447	Eh
Electronic Energy	-5086.50225468	Eh
One Electron Energy	-8785.94984880	Eh
Two Electron Energy	3699.44759411	Eh
Potential Energy	-4293.44355268	Eh
Kinetic Energy	2143.52989247	Eh
Virial Ratio	2.00297816
Dispersion correction	-0.025412051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37876	-6.25556	-0.87679
y	-20.56621	19.67585	-0.89037
z	6.21757	-5.47223	0.74534
μ [Debye]			3.69834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91366021	Eh
Final Single Point Energy	-2149.93907226
Nuclear Repulsion	2936.58859447	Eh
Dispersion correction	-0.025412051	Eh

Report data

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