Cyfluthrin_beta_CONF25_gas

Title:	Cyfluthrin_beta_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455387
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_CONF25_gas
Cl	-2.391297	-0.761187	1.489389
Cl	-4.495279	-1.132053	-0.449805
F	3.834756	-2.999019	-1.058209
O	0.999069	2.365718	0.293209
O	1.361057	2.571713	-1.901512
O	1.799101	-2.677877	0.686914
N	2.836161	2.637964	3.023915
C	-1.841308	3.372197	-0.352662
C	-1.801825	1.896609	-0.087795
C	-0.877857	2.501025	-1.132672
C	-1.354463	4.304435	0.731517
C	-2.977589	3.963659	-1.154662
C	-2.869768	0.981981	-0.508767
C	0.592416	2.493387	-0.985382
C	-3.193955	-0.151693	0.102898
C	2.392524	2.177665	0.490578
C	2.814684	0.782429	0.104739
C	2.625025	2.434755	1.913544
C	2.102770	-0.308044	0.588255
C	3.884113	0.585992	-0.754020
C	2.450456	-1.590769	0.203635
C	4.248103	-0.695123	-1.134561
C	3.519431	-1.769342	-0.667228
C	0.536295	-2.956895	0.241234
C	-0.163961	-3.913081	0.965240
C	-0.035666	-2.356299	-0.871284
C	-1.436657	-4.276551	0.562640
C	-1.315317	-2.730244	-1.257886
C	-2.021298	-3.687783	-0.549662
H	-1.315294	1.622852	0.840080
H	-1.155398	2.343936	-2.168801
H	-2.199362	4.618428	1.346019
H	-0.622059	3.851758	1.394299
H	-0.911510	5.203199	0.298890
H	-3.274304	3.349007	-2.003990
H	-3.856615	4.107954	-0.524729
H	-2.689334	4.937785	-1.551713
H	-3.454729	1.240993	-1.382387
H	2.969974	2.909925	-0.083397
H	1.263996	-0.176235	1.262047
H	4.431128	1.433374	-1.145290
H	5.074923	-0.863528	-1.810838
H	0.296634	-4.368702	1.831899
H	0.499318	-1.609596	-1.443062
H	-1.978259	-5.022360	1.129162
H	-1.760344	-2.260726	-2.125121
H	-3.019094	-3.967629	-0.856268

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	1.714089
Cl2	C15	1.720474
F3	C23	1.328308
O4	C16	1.419872
O4	C14	1.347761
O5	C14	1.198432
O6	C24	1.367904
O6	C21	1.356328
N7	C18	1.148388
C8	C9	1.499691
C8	C11	1.510473
C8	C10	1.515122
C8	C12	1.511346
C9	H30	1.082870
C9	C10	1.520133
C9	C13	1.467741
C10	H31	1.084098
C10	C14	1.477652
C11	H33	1.086560
C11	H34	1.091398
C11	H32	1.090898
C12	H36	1.091019
C12	H37	1.090716
C12	H35	1.089585
C13	C15	1.328325
C13	H38	1.082810
C16	C17	1.507904
C16	C18	1.464576
C16	H39	1.095034
C17	C19	1.389151
C17	C20	1.385544
C19	H40	1.083933
C19	C21	1.383547
C20	H41	1.081838
C20	C22	1.385119
C21	C23	1.390323
C22	C23	1.379605
C22	H42	1.081361
C24	C25	1.388825
C24	C26	1.387642
C25	H43	1.082052
C25	C27	1.383457
C26	H44	1.081990
C26	C28	1.388093
C27	H45	1.081902
C27	C29	1.387685
C28	C29	1.384511
C28	H46	1.081939
C29	H47	1.080702

Total SCF energy

	Value	Units
Total Energy	-2149.90962229	Eh
Nuclear Repulsion	3146.00094531	Eh
Electronic Energy	-5295.91056760	Eh
One Electron Energy	-9205.17213048	Eh
Two Electron Energy	3909.26156288	Eh
Potential Energy	-4293.45955897	Eh
Kinetic Energy	2143.54993668	Eh
Virial Ratio	2.00296689
Dispersion correction	-0.030118183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79697	3.92310	-0.87387
y	22.28362	-21.51527	0.76835
z	-6.80858	5.71572	-1.09286
μ [Debye]			4.05762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90962229	Eh
Final Single Point Energy	-2149.93974047
Nuclear Repulsion	3146.00094531	Eh
Dispersion correction	-0.030118183	Eh

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