Cyfluthrin_beta_CONF188_gas

Title:	Cyfluthrin_beta_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455375
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_CONF188_gas
Cl	-2.819091	5.729821	-0.232086
Cl	-4.768548	5.253425	1.838650
F	4.006469	-3.361064	-1.872401
O	0.558502	0.845824	1.275206
O	0.533869	1.984928	-0.649969
O	2.605238	-3.940500	0.395749
N	2.768830	0.579831	3.716614
C	-2.516692	1.251704	-0.655266
C	-2.328723	2.627201	-0.092002
C	-1.521964	1.465111	0.467468
C	-2.048974	0.999042	-2.067883
C	-3.751596	0.458782	-0.295301
C	-3.321344	3.280333	0.769186
C	-0.060424	1.475613	0.260264
C	-3.592544	4.580145	0.782481
C	1.980748	0.824689	1.236984
C	2.510832	-0.299938	0.385873
C	2.408955	0.684156	2.631069
C	2.278708	-1.621197	0.756588
C	3.214495	-0.021533	-0.774360
C	2.774235	-2.658046	-0.010199
C	3.721555	-1.055184	-1.548910
C	3.508206	-2.357793	-1.156101
C	1.934573	-4.816300	-0.414566
C	2.220202	-6.162578	-0.237350
C	0.985687	-4.410253	-1.341356
C	1.551278	-7.106351	-0.997504
C	0.328281	-5.368568	-2.099808
C	0.605173	-6.715947	-1.935346
H	-1.755000	3.295158	-0.724238
H	-1.829687	1.084635	1.434741
H	-2.866472	1.204327	-2.760657
H	-1.204750	1.619186	-2.356110
H	-1.760393	-0.045278	-2.198691
H	-4.597037	0.771745	-0.909805
H	-3.583603	-0.603683	-0.475558
H	-4.044354	0.565022	0.748519
H	-3.879112	2.667147	1.465850
H	2.367209	1.778486	0.863951
H	1.730196	-1.860778	1.659625
H	3.372400	1.003130	-1.082372
H	4.286795	-0.853534	-2.448608
H	2.965226	-6.457965	0.489461
H	0.748625	-3.362331	-1.474632
H	1.778840	-8.155118	-0.860505
H	-0.410083	-5.052094	-2.824601
H	0.089129	-7.455986	-2.531418

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	1.717362
Cl2	C15	1.718076
F3	C23	1.329626
O4	C16	1.422916
O4	C14	1.345292
O5	C14	1.200462
O6	C21	1.355744
O6	C24	1.368732
N7	C18	1.148391
C8	C9	1.498196
C8	C10	1.515110
C8	C11	1.509333
C8	C12	1.511055
C9	H30	1.083996
C9	C13	1.467489
C9	C10	1.521289
C10	C14	1.476192
C10	H31	1.084008
C11	H32	1.091046
C11	H34	1.091327
C11	H33	1.086447
C12	H36	1.090663
C12	H35	1.091023
C12	H37	1.089291
C13	C15	1.327870
C13	H38	1.082794
C16	H39	1.094639
C16	C18	1.465122
C16	C17	1.506707
C17	C19	1.391775
C17	C20	1.385205
C19	H40	1.083393
C19	C21	1.381508
C20	H41	1.081545
C20	C22	1.387614
C21	C23	1.393541
C22	C23	1.377174
C22	H42	1.081488
C24	C25	1.387607
C24	C26	1.387155
C25	H43	1.081928
C25	C27	1.384197
C26	H44	1.082636
C26	C28	1.387732
C27	H45	1.081880
C27	C29	1.388192
C28	H46	1.081971
C28	C29	1.385333
C29	H47	1.081324

Total SCF energy

	Value	Units
Total Energy	-2149.91387141	Eh
Nuclear Repulsion	2864.38697695	Eh
Electronic Energy	-5014.30084837	Eh
One Electron Energy	-8641.73781542	Eh
Two Electron Energy	3627.43696706	Eh
Potential Energy	-4293.44730147	Eh
Kinetic Energy	2143.53343006	Eh
Virial Ratio	2.00297660
Dispersion correction	-0.023247701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34977	1.44226	-0.90751
y	-30.15600	29.56158	-0.59442
z	-13.49349	12.11206	-1.38143
μ [Debye]			4.46464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91387141	Eh
Final Single Point Energy	-2149.93711911
Nuclear Repulsion	2864.38697695	Eh
Dispersion correction	-0.023247701	Eh

Report data

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