Permethrin_trans_CONF513_gas

Title:	Permethrin_trans_CONF513_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411129
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_CONF513_gas
Cl	1.314044	-0.105527	2.098127
Cl	4.128510	0.450087	1.765521
O	-1.351915	-1.815214	-0.330027
O	-1.080206	-3.700468	0.839160
O	-2.104923	3.112257	-0.096714
C	1.419336	-2.632659	-1.503325
C	1.435390	-1.395902	-0.664976
C	0.828211	-2.660968	-0.106067
C	2.699605	-3.412817	-1.681009
C	0.519751	-2.672035	-2.715874
C	2.676582	-0.849954	-0.075013
C	-0.619342	-2.802619	0.188799
C	2.705367	-0.254557	1.108941
C	-2.736466	-1.756428	-0.010235
C	-3.221250	-0.371659	-0.329421
C	-2.411137	0.725007	-0.057369
C	-4.490808	-0.175620	-0.854971
C	-2.863577	2.006446	-0.335763
C	-4.947069	1.112715	-1.097059
C	-4.139001	2.208431	-0.849691
C	-0.741847	2.989447	-0.142293
C	-0.006960	3.337834	0.978387
C	-0.105477	2.551265	-1.297886
C	1.377604	3.244004	0.944052
C	1.276273	2.457094	-1.317818
C	2.023195	2.799647	-0.198589
H	0.719110	-0.629432	-0.950819
H	1.426251	-3.201163	0.619233
H	3.291675	-3.003847	-2.502440
H	3.322050	-3.406163	-0.785705
H	2.481691	-4.454744	-1.919283
H	1.073806	-2.350653	-3.599316
H	0.163507	-3.686449	-2.902797
H	-0.347222	-2.023042	-2.619446
H	3.599479	-0.892595	-0.641278
H	-3.291064	-2.506523	-0.580327
H	-2.884474	-1.982733	1.049256
H	-1.424740	0.579624	0.364423
H	-5.124504	-1.024713	-1.078836
H	-5.937940	1.264134	-1.504240
H	-4.481869	3.213530	-1.056341
H	-0.519346	3.675006	1.869803
H	-0.687330	2.286868	-2.171813
H	1.951388	3.507468	1.822423
H	1.773233	2.115503	-2.216486
H	3.101181	2.716887	-0.216608

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	1.713616
Cl2	C13	1.718417
O3	C12	1.334471
O3	C14	1.422218
O4	C12	1.200624
O5	C21	1.369356
O5	C18	1.362174
C6	C7	1.494207
C6	C8	1.517419
C6	C10	1.510324
C6	C9	1.509737
C7	C11	1.478740
C7	C8	1.510443
C7	H27	1.087308
C8	H28	1.084215
C8	C12	1.484055
C9	H31	1.090813
C9	H29	1.092040
C9	H30	1.090436
C10	H33	1.091277
C10	H32	1.091207
C10	H34	1.087259
C11	C13	1.325546
C11	H35	1.083611
C14	C15	1.501493
C14	H37	1.093454
C14	H36	1.093264
C15	C16	1.390314
C15	C17	1.387952
C16	C18	1.387188
C16	H38	1.082600
C17	H39	1.082887
C17	C19	1.388016
C18	C20	1.389830
C19	C20	1.383748
C19	H40	1.081919
C20	H41	1.081890
C21	C22	1.384686
C21	C23	1.390095
C22	H42	1.082057
C22	C24	1.388164
C23	H43	1.082685
C23	C25	1.385099
C24	H44	1.081747
C24	C26	1.385593
C25	H45	1.082247
C25	C26	1.388491
C26	H46	1.081308

Total SCF energy

	Value	Units
Total Energy	-1958.42140970	Eh
Nuclear Repulsion	2709.68474454	Eh
Electronic Energy	-4668.10615424	Eh
One Electron Energy	-8072.31935839	Eh
Two Electron Energy	3404.21320415	Eh
Potential Energy	-3911.04835305	Eh
Kinetic Energy	1952.62694336	Eh
Virial Ratio	2.00296752
Dispersion correction	-0.029419876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32804	9.67495	0.34691
y	-10.40747	10.52013	0.11266
z	-23.19281	22.11059	-1.08222
μ [Debye]			2.90281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4214097	Eh
Final Single Point Energy	-1958.45082957
Nuclear Repulsion	2709.68474454	Eh
Dispersion correction	-0.029419876	Eh

Report data

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