Cyfluthrin_CONF348_gas

Title:	Cyfluthrin_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454983
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_CONF348_gas
Cl	-2.072038	3.923450	-2.461084
Cl	-4.806526	4.786927	-2.134409
F	4.000498	-3.146584	1.984931
O	0.259499	0.973000	-0.924424
O	0.721667	2.533343	0.613504
O	2.381924	-3.886761	-0.078384
N	1.842372	0.237964	-3.733650
C	-2.258227	2.071357	1.464757
C	-2.165734	3.268946	0.580169
C	-1.552368	1.965961	0.122321
C	-3.574910	1.335306	1.545646
C	-1.482285	2.057710	2.758267
C	-3.354420	3.817182	-0.109635
C	-0.084264	1.885593	0.001667
C	-3.401386	4.130598	-1.397530
C	1.648955	0.815712	-1.192554
C	2.270138	-0.253183	-0.330082
C	1.744299	0.488335	-2.617029
C	2.005504	-1.597523	-0.574034
C	3.090462	0.106452	0.728842
C	2.581525	-2.577283	0.212482
C	3.673883	-0.869327	1.524274
C	3.425673	-2.196996	1.252692
C	1.749099	-4.686462	0.834972
C	0.867822	-4.194699	1.787025
C	1.997511	-6.048319	0.738094
C	0.239830	-5.082208	2.649644
C	1.359153	-6.920660	1.602846
C	0.479199	-6.444123	2.564908
H	-1.439152	4.015848	0.891503
H	-2.093508	1.416003	-0.638381
H	-3.413300	0.293637	1.825692
H	-4.220348	1.783959	2.303287
H	-4.117697	1.343296	0.600211
H	-1.223805	1.037087	3.045170
H	-0.563110	2.635481	2.710102
H	-2.098134	2.477152	3.555710
H	-4.244047	4.005181	0.480332
H	2.175673	1.761596	-1.034009
H	1.369912	-1.903168	-1.396569
H	3.280661	1.150431	0.938519
H	4.329514	-0.604449	2.342661
H	0.659550	-3.134854	1.859310
H	2.688636	-6.412870	-0.010165
H	-0.446800	-4.698159	3.392472
H	1.557416	-7.981539	1.526554
H	-0.014628	-7.128591	3.240990

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	1.715000
Cl2	C15	1.717026
F3	C23	1.329780
O4	C14	1.344858
O4	C16	1.423805
O5	C14	1.201436
O6	C21	1.356162
O6	C24	1.369017
N7	C18	1.148541
C8	C10	1.520355
C8	C9	1.491734
C8	C12	1.508456
C8	C11	1.510618
C9	C10	1.511163
C9	H30	1.087526
C9	C13	1.479651
C10	H31	1.083492
C10	C14	1.475244
C11	H32	1.090696
C11	H34	1.090197
C11	H33	1.091742
C12	H36	1.086748
C12	H37	1.091383
C12	H35	1.091236
C13	C15	1.326314
C13	H38	1.083901
C16	C17	1.507403
C16	C18	1.464717
C16	H39	1.094196
C17	C20	1.386935
C17	C19	1.391687
C19	H40	1.083494
C19	C21	1.382150
C20	H41	1.081680
C20	C22	1.387529
C21	C23	1.392566
C22	H42	1.081559
C22	C23	1.377705
C24	C26	1.387713
C24	C25	1.387402
C25	H43	1.082531
C25	C27	1.387861
C26	H44	1.081870
C26	C28	1.384296
C27	C29	1.385384
C27	H45	1.082011
C28	C29	1.388153
C28	H46	1.081939
C29	H47	1.081410

Total SCF energy

	Value	Units
Total Energy	-2149.91250489	Eh
Nuclear Repulsion	2906.17144009	Eh
Electronic Energy	-5056.08394498	Eh
One Electron Energy	-8725.52784703	Eh
Two Electron Energy	3669.44390205	Eh
Potential Energy	-4293.43970920	Eh
Kinetic Energy	2143.52720430	Eh
Virial Ratio	2.00297888
Dispersion correction	-0.024260010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20734	1.42132	-0.78602
y	-18.38274	18.45275	0.07001
z	27.98228	-25.98899	1.99329
μ [Debye]			5.44915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91250489	Eh
Final Single Point Energy	-2149.9367649
Nuclear Repulsion	2906.17144009	Eh
Dispersion correction	-0.024260010	Eh

Report data

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