Cyfluthrin_beta_CONF135_gas

Title:	Cyfluthrin_beta_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455350
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_CONF135_gas
Cl	-5.522244	2.140986	0.534720
Cl	-5.423004	5.019833	0.671793
F	3.944055	-2.827617	2.139942
O	0.770839	1.710437	-0.687504
O	-0.858383	0.212389	-0.357610
O	2.148983	-3.778277	0.421585
N	3.210297	2.059055	-2.886522
C	-1.373403	2.094736	2.131767
C	-2.430000	2.286411	1.082932
C	-0.970057	2.362970	0.693566
C	-1.213644	0.717404	2.729069
C	-1.081094	3.202227	3.116095
C	-3.248771	3.503417	1.002969
C	-0.395044	1.299981	-0.153797
C	-4.554875	3.539763	0.768681
C	1.503505	0.734355	-1.417852
C	2.203392	-0.229179	-0.491609
C	2.457059	1.489616	-2.233282
C	1.857417	-1.571057	-0.509445
C	3.145343	0.235994	0.417960
C	2.461957	-2.462937	0.365030
C	3.732648	-0.641725	1.312431
C	3.388310	-1.978768	1.279943
C	1.994380	-4.489526	-0.736925
C	1.030290	-5.485905	-0.734329
C	2.786741	-4.273261	-1.857002
C	0.857311	-6.269812	-1.863818
C	2.593618	-5.058175	-2.983599
C	1.630589	-6.056009	-2.995177
H	-2.925029	1.373020	0.773456
H	-0.559961	3.349896	0.510089
H	-1.842207	0.631101	3.616277
H	-1.494807	-0.079862	2.045960
H	-0.180902	0.546324	3.037901
H	-1.799905	3.183516	3.936501
H	-0.085445	3.073376	3.542671
H	-1.114493	4.195351	2.669870
H	-2.758014	4.460135	1.132092
H	0.844532	0.184750	-2.097854
H	1.102255	-1.930070	-1.197341
H	3.425946	1.281232	0.433999
H	4.466883	-0.299322	2.028968
H	0.427431	-5.642543	0.150234
H	3.551655	-3.507307	-1.855951
H	0.105906	-7.048106	-1.858971
H	3.210493	-4.889227	-3.856205
H	1.487724	-6.665433	-3.876898

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	1.716717
Cl2	C15	1.718616
F3	C23	1.330036
O4	C14	1.346329
O4	C16	1.422302
O5	C14	1.199616
O6	C21	1.353244
O6	C24	1.368182
N7	C18	1.148195
C8	C11	1.509747
C8	C9	1.501063
C8	C12	1.510259
C8	C10	1.517583
C9	C13	1.468974
C9	C10	1.512911
C9	H30	1.084026
C10	H31	1.084373
C10	C14	1.476011
C11	H34	1.091422
C11	H32	1.090723
C11	H33	1.086887
C12	H37	1.089278
C12	H36	1.090819
C12	H35	1.090920
C13	C15	1.327449
C13	H38	1.082970
C16	H39	1.094858
C16	C17	1.508697
C16	C18	1.464449
C17	C20	1.389595
C17	C19	1.385876
C19	C21	1.387669
C19	H40	1.082756
C20	H41	1.082367
C20	C22	1.383978
C21	C23	1.389106
C22	H42	1.081557
C22	C23	1.381053
C24	C26	1.388949
C24	C25	1.386451
C25	C27	1.385705
C25	H43	1.081862
C26	H44	1.082488
C26	C28	1.386581
C27	C29	1.386955
C27	H45	1.081838
C28	C29	1.386806
C28	H46	1.081905
C29	H47	1.081314

Total SCF energy

	Value	Units
Total Energy	-2149.91351505	Eh
Nuclear Repulsion	2875.14027848	Eh
Electronic Energy	-5025.05379353	Eh
One Electron Energy	-8663.32511412	Eh
Two Electron Energy	3638.27132059	Eh
Potential Energy	-4293.44915924	Eh
Kinetic Energy	2143.53564419	Eh
Virial Ratio	2.00297540
Dispersion correction	-0.023718800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.58364	-17.73877	-0.15513
y	-13.90087	13.67117	-0.22970
z	4.04373	-3.23620	0.80752
μ [Debye]			2.17011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91351505	Eh
Final Single Point Energy	-2149.93723385
Nuclear Repulsion	2875.14027848	Eh
Dispersion correction	-0.023718800	Eh

Report data

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