Cyfluthrin_beta_CONF98_gas

Title:	Cyfluthrin_beta_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455464
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_CONF98_gas
Cl	-2.966054	5.444822	1.791149
Cl	-5.580357	4.235787	1.635592
F	4.947022	-1.849314	-2.347097
O	0.046210	0.262981	0.935951
O	0.769913	2.340370	0.523440
O	2.816209	-3.333364	-1.847168
N	0.866905	-1.931095	3.277780
C	-1.699046	2.469862	-1.392892
C	-2.070817	3.074077	-0.073773
C	-1.443837	1.688567	-0.119803
C	-0.561588	3.099697	-2.159581
C	-2.774891	1.915775	-2.297431
C	-3.461221	3.207737	0.375917
C	-0.096064	1.511809	0.455750
C	-3.929159	4.169560	1.162436
C	1.309461	-0.059247	1.508252
C	2.291729	-0.529841	0.465951
C	1.043565	-1.106505	2.498173
C	2.069053	-1.735884	-0.190854
C	3.395489	0.243414	0.147603
C	2.964148	-2.187345	-1.145739
C	4.295382	-0.199048	-0.812218
C	4.079905	-1.404929	-1.440339
C	2.129042	-4.378078	-1.283625
C	2.481366	-4.882904	-0.039408
C	1.098052	-4.944200	-2.014534
C	1.781942	-5.962346	0.474827
C	0.413271	-6.032153	-1.492540
C	0.746537	-6.539943	-0.246516
H	-1.396069	3.849445	0.270249
H	-2.112408	0.852638	0.049347
H	-0.956668	3.871943	-2.821264
H	0.183477	3.560653	-1.517577
H	-0.056705	2.358830	-2.781426
H	-3.256363	2.719891	-2.855693
H	-2.337807	1.224884	-3.019243
H	-3.551810	1.370483	-1.763114
H	-4.176886	2.461153	0.055520
H	1.721554	0.805218	2.037663
H	1.201780	-2.337439	0.054412
H	3.558097	1.192660	0.639475
H	5.168070	0.385981	-1.068903
H	3.292267	-4.439121	0.523646
H	0.842769	-4.537979	-2.984293
H	2.051369	-6.354165	1.446250
H	-0.390580	-6.477601	-2.063082
H	0.205179	-7.382819	0.160697

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	1.717307
Cl2	C15	1.718929
F3	C23	1.331007
O4	C14	1.345513
O4	C16	1.423785
O5	C14	1.200421
O6	C24	1.371571
O6	C21	1.351757
N7	C18	1.148453
C8	C9	1.497786
C8	C11	1.509409
C8	C10	1.515358
C8	C12	1.510843
C9	C13	1.467416
C9	H30	1.083896
C9	C10	1.521467
C10	C14	1.476143
C10	H31	1.083686
C11	H32	1.090998
C11	H33	1.086173
C11	H34	1.091092
C12	H36	1.090589
C12	H37	1.089239
C12	H35	1.090905
C13	H38	1.082690
C13	C15	1.327660
C16	C17	1.507548
C16	H39	1.094256
C16	C18	1.465399
C17	C20	1.384758
C17	C19	1.391229
C19	C21	1.384492
C19	H40	1.083599
C20	C22	1.388105
C20	H41	1.081410
C21	C23	1.394230
C22	C23	1.376632
C22	H42	1.081541
C24	C25	1.388185
C24	C26	1.384797
C25	C27	1.385217
C25	H43	1.082374
C26	H44	1.081951
C26	C28	1.387460
C27	C29	1.387810
C27	H45	1.081562
C28	C29	1.386179
C28	H46	1.081720
C29	H47	1.081356

Total SCF energy

	Value	Units
Total Energy	-2149.91433999	Eh
Nuclear Repulsion	2868.65839596	Eh
Electronic Energy	-5018.57273595	Eh
One Electron Energy	-8650.57478024	Eh
Two Electron Energy	3632.00204429	Eh
Potential Energy	-4293.44320889	Eh
Kinetic Energy	2143.52886890	Eh
Virial Ratio	2.00297895
Dispersion correction	-0.023335269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01120	-6.32523	-0.31403
y	-18.95532	18.99076	0.03544
z	-17.36884	16.24511	-1.12373
μ [Debye]			2.96709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91433999	Eh
Final Single Point Energy	-2149.93767526
Nuclear Repulsion	2868.65839596	Eh
Dispersion correction	-0.023335269	Eh

Report data

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