Cyfluthrin_beta_CONF305_gas

Title:	Cyfluthrin_beta_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455407
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_CONF305_gas
Cl	-2.106279	4.213709	-0.853360
Cl	-4.224421	5.592991	0.540001
F	4.159893	-3.495885	1.828175
O	0.635210	1.371466	0.183936
O	-0.967583	0.092804	-0.718608
O	2.078456	-3.999425	0.249162
N	3.240121	2.715658	-1.370921
C	-2.534925	0.868483	1.877942
C	-2.976981	1.717061	0.734670
C	-1.502135	1.614220	1.046641
C	-2.674434	-0.630572	1.775751
C	-2.723518	1.394063	3.281454
C	-3.680942	3.001971	0.939902
C	-0.629162	0.927323	0.077172
C	-3.376656	4.120679	0.295188
C	1.601897	0.797674	-0.692601
C	2.324504	-0.345759	-0.026203
C	2.512824	1.882559	-1.061986
C	1.866513	-1.640832	-0.240860
C	3.394728	-0.119443	0.827389
C	2.483596	-2.715270	0.382948
C	4.011392	-1.186605	1.459668
C	3.559274	-2.468613	1.231631
C	1.494930	-4.393381	-0.927162
C	2.132564	-4.202394	-2.145663
C	0.267480	-5.031146	-0.860044
C	1.524069	-4.654660	-3.305422
C	-0.325748	-5.488539	-2.027919
C	0.295097	-5.297473	-3.252419
H	-3.279943	1.171260	-0.155879
H	-1.047103	2.467675	1.535252
H	-3.643704	-0.934013	2.174978
H	-2.606985	-0.995815	0.754463
H	-1.904629	-1.131783	2.364828
H	-2.008654	0.930782	3.962415
H	-2.590354	2.474123	3.347661
H	-3.725406	1.159430	3.646436
H	-4.512255	3.032823	1.634570
H	1.119180	0.445028	-1.608769
H	1.019403	-1.813057	-0.893222
H	3.764730	0.883323	0.996289
H	4.853621	-1.030928	2.120059
H	3.095847	-3.710023	-2.188561
H	-0.211159	-5.171378	0.100000
H	2.018773	-4.508238	-4.256356
H	-1.282781	-5.990364	-1.977087
H	-0.173188	-5.650261	-4.161162

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	1.715131
Cl2	C15	1.716491
F3	C23	1.331126
O4	C16	1.425496
O4	C14	1.344358
O5	C14	1.201756
O6	C24	1.370927
O6	C21	1.353178
N7	C18	1.148240
C8	C11	1.508997
C8	C10	1.521131
C8	C12	1.510512
C8	C9	1.490828
C9	C13	1.479417
C9	H30	1.087549
C9	C10	1.510984
C10	H31	1.083596
C10	C14	1.474374
C11	H33	1.086729
C11	H32	1.091303
C11	H34	1.091249
C12	H37	1.091808
C12	H36	1.090250
C12	H35	1.090581
C13	H38	1.083788
C13	C15	1.326557
C16	C17	1.507875
C16	H39	1.093956
C16	C18	1.463970
C17	C20	1.387522
C17	C19	1.390341
C19	H40	1.082974
C19	C21	1.387208
C20	H41	1.082113
C20	C22	1.385239
C21	C23	1.392187
C22	H42	1.081527
C22	C23	1.378389
C24	C26	1.384876
C24	C25	1.388452
C25	H43	1.082674
C25	C27	1.385587
C26	H44	1.081871
C26	C28	1.387465
C27	H45	1.081872
C27	C29	1.387945
C28	H46	1.081815
C28	C29	1.386129
C29	H47	1.081464

Total SCF energy

	Value	Units
Total Energy	-2149.91266164	Eh
Nuclear Repulsion	2933.30093842	Eh
Electronic Energy	-5083.21360005	Eh
One Electron Energy	-8779.93856275	Eh
Two Electron Energy	3696.72496270	Eh
Potential Energy	-4293.44535826	Eh
Kinetic Energy	2143.53269662	Eh
Virial Ratio	2.00297638
Dispersion correction	-0.024474871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78128	4.55716	-1.22412
y	-27.11343	26.13079	-0.98264
z	5.65421	-5.00737	0.64684
μ [Debye]			4.31540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91266164	Eh
Final Single Point Energy	-2149.93713651
Nuclear Repulsion	2933.30093842	Eh
Dispersion correction	-0.024474871	Eh

Report data

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