Cypermethrin_CONF186_gas

Title:	Cypermethrin_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456644
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF186_gas
Cl	-0.870659	-2.034849	3.574801
Cl	-3.646387	-2.816259	3.524611
O	1.303147	-1.441919	-0.509685
O	-0.067707	-0.471950	-1.985180
O	0.876152	4.317885	-0.563577
N	4.527873	-1.328746	0.168475
C	-0.606777	-3.841656	-0.632922
C	-0.828760	-3.007280	0.591384
C	-0.854027	-2.354656	-0.783569
C	0.761318	-4.445473	-0.847006
C	-1.714624	-4.735765	-1.141682
C	-2.060124	-3.065885	1.388713
C	0.139257	-1.331531	-1.174629
C	-2.169453	-2.686345	2.656417
C	2.246721	-0.393388	-0.696381
C	1.835163	0.843598	0.063370
C	3.520459	-0.927573	-0.209677
C	1.581499	2.013063	-0.633249
C	1.658731	0.784403	1.440483
C	1.129008	3.134379	0.052205
C	1.227659	1.913720	2.114932
C	0.953707	3.085863	1.427703
C	0.333888	4.359061	-1.817592
C	0.734652	5.407649	-2.633434
C	-0.614475	3.444709	-2.259514
C	0.180711	5.543077	-3.896390
C	-1.150092	3.586914	-3.530453
C	-0.759586	4.631897	-4.353938
H	0.068353	-2.805447	1.163569
H	-1.832822	-2.100900	-1.174088
H	0.975673	-4.549778	-1.911925
H	0.787663	-5.443750	-0.407615
H	1.565450	-3.870893	-0.395886
H	-1.752159	-5.663361	-0.568187
H	-1.536128	-4.997384	-2.185278
H	-2.699983	-4.273204	-1.093693
H	-2.960470	-3.446892	0.923313
H	2.361667	-0.160295	-1.759751
H	1.711518	2.041666	-1.707597
H	1.854255	-0.131634	1.983311
H	1.088433	1.880214	3.186893
H	0.602599	3.965830	1.950113
H	1.471985	6.112332	-2.271972
H	-0.933216	2.622734	-1.631955
H	0.494132	6.363781	-4.527950
H	-1.883152	2.869080	-3.873392
H	-1.186121	4.736131	-5.342242

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	C14	1.718936
Cl2	C14	1.718131
O3	C15	1.422886
O3	C13	1.344982
O4	C13	1.199461
O5	C23	1.366857
O5	C20	1.357870
N6	C17	1.148400
C7	C9	1.514924
C7	C8	1.498127
C7	C11	1.511818
C7	C10	1.510666
C8	C9	1.522187
C8	H29	1.083025
C8	C12	1.468137
C9	C13	1.478623
C9	H30	1.083945
C10	H32	1.091016
C10	H31	1.091275
C10	H33	1.086407
C11	H35	1.090595
C11	H36	1.089586
C11	H34	1.091210
C12	C14	1.327809
C12	H37	1.082768
C15	C16	1.508886
C15	H38	1.094669
C15	C17	1.464460
C16	C18	1.384656
C16	C19	1.389630
C18	H39	1.082565
C18	C20	1.389944
C19	H40	1.082597
C19	C21	1.384219
C20	C22	1.387472
C21	H41	1.081484
C21	C22	1.386093
C22	H42	1.081911
C23	C24	1.387713
C23	C25	1.389506
C24	H43	1.082078
C24	C26	1.385731
C25	H44	1.082159
C25	C27	1.386504
C26	C28	1.386996
C26	H45	1.081968
C27	C28	1.386583
C27	H46	1.081790
C28	H47	1.081453

Total SCF energy

	Value	Units
Total Energy	-2050.65805336	Eh
Nuclear Repulsion	2792.81624001	Eh
Electronic Energy	-4843.47429337	Eh
One Electron Energy	-8360.80356206	Eh
Two Electron Energy	3517.32926869	Eh
Potential Energy	-4095.18964368	Eh
Kinetic Energy	2044.53159033	Eh
Virial Ratio	2.00299651
Dispersion correction	-0.025160015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.36076	-5.54738	-1.18662
y	0.67342	-1.09576	-0.42234
z	-28.24589	27.57702	-0.66888
μ [Debye]			3.62492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65805336	Eh
Final Single Point Energy	-2050.68321337
Nuclear Repulsion	2792.81624001	Eh
Dispersion correction	-0.025160015	Eh

Report data

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