Permethrin_trans_CONF141_gas

Title:	Permethrin_trans_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461151
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF141_gas
Cl	4.980030	-1.966215	-0.877021
Cl	5.137233	-4.803373	-0.380139
O	-1.027366	-1.550004	1.279763
O	0.417237	-0.129222	0.331222
O	-2.910554	3.646661	-0.482963
C	0.644311	-2.535255	-1.705657
C	1.870279	-2.414328	-0.845245
C	0.504033	-2.460787	-0.199722
C	0.301817	-3.861883	-2.341359
C	0.274020	-1.354249	-2.569318
C	2.801112	-3.530518	-0.641723
C	-0.007924	-1.243966	0.472732
C	4.125267	-3.436049	-0.635629
C	-1.683865	-0.459591	1.925682
C	-2.565564	0.303166	0.977531
C	-2.305436	1.637356	0.703806
C	-3.641998	-0.331445	0.365085
C	-3.137218	2.343845	-0.156822
C	-4.450975	0.374109	-0.509754
C	-4.210508	1.714618	-0.769273
C	-2.411190	4.503385	0.455789
C	-1.395834	5.363425	0.066001
C	-2.929312	4.561180	1.744122
C	-0.899549	6.289123	0.971556
C	-2.416869	5.483770	2.641967
C	-1.402096	6.350778	2.262303
H	2.323185	-1.429659	-0.848405
H	0.216484	-3.390508	0.279134
H	0.478047	-4.712845	-1.684070
H	-0.752565	-3.883513	-2.620684
H	0.889295	-4.016455	-3.247739
H	0.757628	-1.447698	-3.542999
H	-0.804185	-1.319960	-2.735858
H	0.574770	-0.402974	-2.138191
H	2.389248	-4.518152	-0.474087
H	-2.279478	-0.926577	2.710428
H	-0.957629	0.202404	2.401213
H	-1.443969	2.118115	1.149871
H	-3.846648	-1.374502	0.571535
H	-5.288369	-0.117294	-0.987109
H	-4.844967	2.274625	-1.443462
H	-1.003234	5.304318	-0.940445
H	-3.728105	3.894694	2.043039
H	-0.108453	6.960492	0.664996
H	-2.821503	5.527709	3.644561
H	-1.008192	7.070223	2.967220

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	1.717353
Cl2	C13	1.720153
O3	C14	1.427306
O3	C12	1.335747
O4	C12	1.201433
O5	C21	1.365502
O5	C18	1.362011
C6	C7	1.502641
C6	C9	1.510417
C6	C8	1.514287
C6	C10	1.509239
C7	H27	1.083839
C7	C11	1.467566
C7	C8	1.511783
C8	H28	1.084605
C8	C12	1.481536
C9	H29	1.089597
C9	H30	1.090968
C9	H31	1.091122
C10	H34	1.086851
C10	H33	1.091530
C10	H32	1.091176
C11	H35	1.083123
C11	C13	1.327535
C14	H37	1.091689
C14	C15	1.502725
C14	H36	1.090255
C15	C16	1.386598
C15	C17	1.391593
C16	H38	1.082695
C16	C18	1.389845
C17	H39	1.082807
C17	C19	1.384772
C18	C20	1.386713
C19	C20	1.386412
C19	H40	1.081930
C20	H41	1.081978
C21	C23	1.389817
C21	C22	1.386561
C22	H42	1.081925
C22	C24	1.386811
C23	C25	1.385603
C23	H43	1.082416
C24	H44	1.081919
C24	C26	1.386500
C25	C26	1.387664
C25	H45	1.082060
C26	H46	1.081513

Total SCF energy

	Value	Units
Total Energy	-1958.42641770	Eh
Nuclear Repulsion	2443.08165146	Eh
Electronic Energy	-4401.50806916	Eh
One Electron Energy	-7539.49387800	Eh
Two Electron Energy	3137.98580884	Eh
Potential Energy	-3911.05853389	Eh
Kinetic Energy	1952.63211620	Eh
Virial Ratio	2.00296743
Dispersion correction	-0.021954052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.79959	32.74797	-1.05162
y	14.35889	-14.73561	-0.37672
z	-2.09159	2.30895	0.21736
μ [Debye]			2.89260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4264177	Eh
Final Single Point Energy	-1958.44837175
Nuclear Repulsion	2443.08165146	Eh
Dispersion correction	-0.021954052	Eh

Report data

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