Permethrin_cis_CONF25_gas

Title:	Permethrin_cis_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461037
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF25_gas
Cl	-1.033721	-0.282048	1.786671
Cl	-2.596636	-1.646138	-0.225198
O	1.036984	2.798667	-0.272891
O	-0.555139	1.795438	-1.493058
O	2.147718	-2.227493	0.951406
C	-2.514846	3.583091	0.131488
C	-2.401917	2.275613	0.837850
C	-1.138054	3.042401	0.463008
C	-2.948624	4.769733	0.961008
C	-3.006319	3.647132	-1.293418
C	-2.737096	0.997056	0.178893
C	-0.227926	2.472562	-0.553591
C	-2.210886	-0.163981	0.539788
C	2.081644	2.259599	-1.084511
C	2.782172	1.138190	-0.370313
C	2.109817	-0.052396	-0.105777
C	4.096983	1.295093	0.047276
C	2.758682	-1.070153	0.579769
C	4.741081	0.267967	0.721313
C	4.078589	-0.915752	0.988141
C	1.269438	-2.888692	0.146869
C	0.322705	-3.673502	0.791973
C	1.334576	-2.865924	-1.240484
C	-0.552070	-4.444443	0.046543
C	0.438674	-3.629986	-1.973592
C	-0.504841	-4.423209	-1.339681
H	-2.602372	2.290421	1.905608
H	-0.627368	3.529903	1.284618
H	-2.588200	4.705352	1.988363
H	-2.571926	5.700984	0.535311
H	-4.037385	4.835401	0.996593
H	-2.689463	2.806186	-1.903244
H	-4.097311	3.685147	-1.304359
H	-2.643317	4.556066	-1.775621
H	-3.449092	0.991707	-0.636210
H	1.686412	1.929861	-2.046018
H	2.775785	3.081012	-1.265036
H	1.085421	-0.182721	-0.431933
H	4.618850	2.223418	-0.148859
H	5.766430	0.391268	1.043618
H	4.568325	-1.721423	1.518789
H	0.284166	-3.677573	1.873071
H	2.077800	-2.267964	-1.751043
H	-1.284822	-5.056449	0.555686
H	0.489468	-3.606925	-3.054141
H	-1.195011	-5.020121	-1.920205

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	C13	1.718829
Cl2	C13	1.711957
O3	C12	1.336089
O3	C14	1.428508
O4	C12	1.203397
O5	C18	1.360451
O5	C21	1.362292
C6	C8	1.515852
C6	C10	1.508643
C6	C9	1.511419
C6	C7	1.490369
C7	H27	1.086512
C7	C11	1.476915
C7	C8	1.525064
C8	C12	1.478690
C8	H28	1.083283
C9	H29	1.090646
C9	H31	1.091320
C9	H30	1.091031
C10	H32	1.086037
C10	H33	1.091709
C10	H34	1.091078
C11	C13	1.324820
C11	H35	1.082294
C14	H37	1.090477
C14	C15	1.502790
C14	H36	1.090610
C15	C17	1.388426
C15	C16	1.392672
C16	H38	1.082936
C16	C18	1.388102
C17	H39	1.082867
C17	C19	1.387147
C18	C20	1.390238
C19	H40	1.081861
C19	C20	1.382492
C20	H41	1.081912
C21	C23	1.389068
C21	C22	1.388665
C22	H42	1.081792
C22	C24	1.383925
C23	H43	1.081947
C23	C25	1.387039
C24	H44	1.081990
C24	C26	1.387191
C25	H45	1.081988
C25	C26	1.386098
C26	H46	1.081502

Total SCF energy

	Value	Units
Total Energy	-1958.42092572	Eh
Nuclear Repulsion	2712.67771986	Eh
Electronic Energy	-4671.09864558	Eh
One Electron Energy	-8079.42130154	Eh
Two Electron Energy	3408.32265596	Eh
Potential Energy	-3911.05406465	Eh
Kinetic Energy	1952.63313893	Eh
Virial Ratio	2.00296409
Dispersion correction	-0.027803022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65972	-0.75087	-0.09115
y	20.28742	-19.22826	1.05915
z	-7.16229	7.19500	0.03271
μ [Debye]			2.70338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42092572	Eh
Final Single Point Energy	-1958.44872874
Nuclear Repulsion	2712.67771986	Eh
Dispersion correction	-0.027803022	Eh

Report data

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