Cyfluthrin_beta_CONF182_gas

Title:	Cyfluthrin_beta_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455374
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_CONF182_gas
Cl	-4.576364	3.021823	-1.684371
Cl	-5.229189	4.777340	0.508485
F	3.582103	-3.973511	0.902337
O	1.263985	1.782153	0.650897
O	0.084220	0.976191	-1.071204
O	2.756220	-3.185367	-1.572759
N	4.301082	3.047197	0.914729
C	-2.091569	0.683850	1.180634
C	-2.417835	1.836527	0.276657
C	-1.040296	1.741460	0.898136
C	-1.982198	-0.690752	0.565168
C	-2.638137	0.654222	2.588182
C	-3.308192	2.929721	0.689473
C	0.118166	1.451031	0.031002
C	-4.241885	3.493399	-0.067440
C	2.472623	1.433426	-0.020568
C	2.821776	-0.013388	0.222093
C	3.490886	2.340827	0.510979
C	2.630800	-0.945401	-0.790620
C	3.260842	-0.431883	1.471546
C	2.891563	-2.285880	-0.565894
C	3.519057	-1.771846	1.707978
C	3.334305	-2.684756	0.690186
C	1.773541	-4.134903	-1.477838
C	1.967667	-5.300449	-2.205054
C	0.616777	-3.948536	-0.735214
C	0.995673	-6.285733	-2.184019
C	-0.345700	-4.948448	-0.720721
C	-0.163791	-6.118332	-1.439617
H	-2.448721	1.586519	-0.777678
H	-0.824818	2.408718	1.725169
H	-2.952835	-1.186658	0.611372
H	-1.670221	-0.672134	-0.475879
H	-1.271236	-1.305682	1.121590
H	-3.666361	0.289815	2.590564
H	-2.044861	-0.018491	3.208735
H	-2.631637	1.629029	3.073834
H	-3.201242	3.325201	1.691857
H	2.384586	1.621766	-1.094908
H	2.271297	-0.641045	-1.764943
H	3.418091	0.285156	2.267211
H	3.873058	-2.110959	2.672039
H	2.876671	-5.426979	-2.777859
H	0.452137	-3.033688	-0.179930
H	1.150494	-7.194955	-2.749609
H	-1.248049	-4.803115	-0.141567
H	-0.918324	-6.892794	-1.422718

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	1.717185
Cl2	C15	1.719001
F3	C23	1.329399
O4	C14	1.344177
O4	C16	1.425932
O5	C14	1.200618
O6	C24	1.369776
O6	C21	1.356898
N7	C18	1.148212
C8	C10	1.517735
C8	C9	1.500763
C8	C11	1.510063
C8	C12	1.510234
C9	H30	1.084011
C9	C10	1.514228
C9	C13	1.469090
C10	C14	1.475908
C10	H31	1.084273
C11	H34	1.092342
C11	H32	1.090960
C11	H33	1.086948
C12	H36	1.090690
C12	H35	1.090891
C12	H37	1.089105
C13	H38	1.082874
C13	C15	1.327566
C16	C18	1.463823
C16	C17	1.508000
C16	H39	1.094271
C17	C19	1.389499
C17	C20	1.388902
C19	H40	1.082211
C19	C21	1.383974
C20	H41	1.082569
C20	C22	1.384946
C21	C23	1.390273
C22	H42	1.081540
C22	C23	1.379652
C24	C26	1.387201
C24	C25	1.387453
C25	H43	1.081852
C25	C27	1.384196
C26	H44	1.082771
C26	C28	1.387947
C27	H45	1.081918
C27	C29	1.387989
C28	C29	1.385110
C28	H46	1.082023
C29	H47	1.081387

Total SCF energy

	Value	Units
Total Energy	-2149.91389912	Eh
Nuclear Repulsion	2913.86197678	Eh
Electronic Energy	-5063.77587590	Eh
One Electron Energy	-8740.55421742	Eh
Two Electron Energy	3676.77834152	Eh
Potential Energy	-4293.44312874	Eh
Kinetic Energy	2143.52922961	Eh
Virial Ratio	2.00297858
Dispersion correction	-0.024739354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48953	-5.43403	-0.94451
y	-25.65567	24.58507	-1.07060
z	8.70037	-7.96681	0.73355
μ [Debye]			4.07987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91389912	Eh
Final Single Point Energy	-2149.93863848
Nuclear Repulsion	2913.86197678	Eh
Dispersion correction	-0.024739354	Eh

Report data

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