Permethrin_trans_CONF1_gas

Title:	Permethrin_trans_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418056
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF1_gas
Cl	1.697901	0.614190	-2.183167
Cl	4.060143	1.152758	-0.619433
O	-1.436401	-2.299645	-0.610587
O	-1.786095	-2.177672	1.595209
O	-1.713022	2.677193	-0.295264
C	1.384190	-3.281806	0.240196
C	1.375974	-1.895184	-0.334081
C	0.445763	-2.244279	0.814520
C	2.512410	-3.714901	1.146720
C	0.864505	-4.409679	-0.618739
C	2.477250	-0.944473	-0.131845
C	-1.030201	-2.245435	0.666529
C	2.703092	0.130796	-0.876327
C	-2.815388	-2.067911	-0.859889
C	-3.209414	-0.641692	-0.580244
C	-2.266491	0.373946	-0.623517
C	-4.531556	-0.335723	-0.280028
C	-2.635295	1.672559	-0.303088
C	-4.900556	0.973616	-0.019263
C	-3.952163	1.985317	-0.009307
C	-0.572127	2.535307	0.440454
C	-0.474586	1.696944	1.545034
C	0.509702	3.317277	0.056490
C	0.717521	1.647830	2.254126
C	1.688290	3.261343	0.779740
C	1.802467	2.423624	1.880090
H	0.884373	-1.812671	-1.295470
H	0.731520	-1.872416	1.791880
H	2.200261	-4.564455	1.755632
H	3.380995	-4.025126	0.563283
H	2.832863	-2.932766	1.834066
H	1.688925	-4.854657	-1.178201
H	0.423858	-5.194535	-0.001192
H	0.116048	-4.088923	-1.338442
H	3.175497	-1.124550	0.675456
H	-2.949124	-2.306708	-1.916207
H	-3.438421	-2.752184	-0.279025
H	-1.233370	0.168262	-0.876468
H	-5.272839	-1.124043	-0.232780
H	-5.930994	1.205935	0.214238
H	-4.222984	3.004268	0.232791
H	-1.309627	1.084705	1.859126
H	0.419197	3.962528	-0.807191
H	0.786848	0.996402	3.115773
H	2.528128	3.869025	0.471363
H	2.728140	2.377299	2.437067

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	1.718112
Cl2	C13	1.718135
O3	C14	1.420372
O3	C12	1.341254
O4	C12	1.199339
O5	C18	1.363796
O5	C21	1.364937
C6	C8	1.512268
C6	C7	1.500860
C6	C10	1.509947
C6	C9	1.510708
C7	C8	1.518698
C7	C11	1.468863
C7	H27	1.082935
C8	H28	1.084053
C8	C12	1.483365
C9	H30	1.091365
C9	H31	1.089436
C9	H29	1.090850
C10	H32	1.091179
C10	H34	1.086759
C10	H33	1.091574
C11	C13	1.327201
C11	H35	1.082456
C14	C15	1.505841
C14	H36	1.091200
C14	H37	1.092613
C15	C17	1.389894
C15	C16	1.386541
C16	H38	1.083342
C16	C18	1.387475
C17	H39	1.083135
C17	C19	1.385109
C18	C20	1.385015
C19	C20	1.386754
C19	H40	1.081803
C20	H41	1.081765
C21	C22	1.390131
C21	C23	1.388978
C22	H42	1.082028
C22	C24	1.387928
C23	C25	1.383940
C23	H43	1.081889
C24	C26	1.385232
C24	H44	1.082405
C25	C26	1.387653
C25	H45	1.081527
C26	H46	1.081314

Total SCF energy

	Value	Units
Total Energy	-1958.42149259	Eh
Nuclear Repulsion	2735.70945669	Eh
Electronic Energy	-4694.13094928	Eh
One Electron Energy	-8124.76087708	Eh
Two Electron Energy	3430.62992780	Eh
Potential Energy	-3911.05237498	Eh
Kinetic Energy	1952.63088239	Eh
Virial Ratio	2.00296554
Dispersion correction	-0.029942116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.26284	10.43754	0.17469
y	-20.83949	19.81709	-1.02240
z	11.14372	-11.33177	-0.18805
μ [Debye]			2.67938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42149259	Eh
Final Single Point Energy	-1958.4514347
Nuclear Repulsion	2735.70945669	Eh
Dispersion correction	-0.029942116	Eh

Report data

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