Permethrin_cis_CONF179_gas

Title:	Permethrin_cis_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461014
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_CONF179_gas
Cl	-5.490471	3.057759	0.067415
Cl	-5.479706	0.199239	-0.301271
O	0.732373	1.797197	1.575634
O	-0.518794	0.416082	0.344925
O	3.410619	-2.604783	-1.151583
C	-1.261791	3.087838	-1.133395
C	-2.375932	2.825945	-0.162184
C	-0.931486	2.783189	0.313802
C	-1.060973	4.523289	-1.557689
C	-0.953193	2.100510	-2.232041
C	-3.221471	1.627462	-0.246114
C	-0.254715	1.529661	0.715338
C	-4.546182	1.637283	-0.168238
C	1.553746	0.701596	1.978356
C	2.519390	0.298882	0.898994
C	2.502995	-0.992436	0.393571
C	3.432152	1.224369	0.401667
C	3.411488	-1.363631	-0.590925
C	4.320799	0.850303	-0.592150
C	4.322234	-0.444043	-1.088446
C	3.147890	-3.698359	-0.376956
C	3.800276	-3.908937	0.831597
C	2.245939	-4.632447	-0.863003
C	3.541177	-5.064831	1.550741
C	2.001835	-5.788576	-0.137026
C	2.643454	-6.008583	1.072135
H	-2.899604	3.712690	0.175844
H	-0.627793	3.639763	0.904182
H	-1.295157	5.225307	-0.756493
H	-0.027471	4.697569	-1.861853
H	-1.703925	4.763872	-2.405877
H	-1.075679	1.061682	-1.941806
H	-1.608518	2.289053	-3.083717
H	0.076296	2.224449	-2.571438
H	-2.751012	0.664587	-0.385827
H	2.090179	1.072634	2.852121
H	0.942991	-0.146770	2.292656
H	1.769046	-1.701914	0.755193
H	3.447088	2.235447	0.788753
H	5.031377	1.568346	-0.979842
H	5.018685	-0.744831	-1.859911
H	4.509508	-3.180430	1.203455
H	1.746002	-4.451196	-1.805286
H	4.053015	-5.231080	2.489492
H	1.298405	-6.516863	-0.518347
H	2.448519	-6.909908	1.637168

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	1.721908
Cl2	C13	1.719632
O3	C14	1.427298
O3	C12	1.336423
O4	C12	1.202914
O5	C21	1.365643
O5	C18	1.361909
C6	C9	1.510256
C6	C7	1.501049
C6	C8	1.515352
C6	C10	1.508997
C7	C8	1.521452
C7	H27	1.083887
C7	C11	1.469130
C8	H28	1.083742
C8	C12	1.480062
C9	H29	1.090682
C9	H30	1.091337
C9	H31	1.091188
C10	H34	1.091054
C10	H32	1.085543
C10	H33	1.091032
C11	C13	1.327034
C11	H35	1.080731
C14	H36	1.090365
C14	C15	1.503220
C14	H37	1.091573
C15	C16	1.386803
C15	C17	1.391760
C16	H38	1.082964
C16	C18	1.390100
C17	H39	1.082745
C17	C19	1.384663
C18	C20	1.386588
C19	C20	1.386234
C19	H40	1.082041
C20	H41	1.081978
C21	C22	1.389443
C21	C23	1.386462
C22	C24	1.385782
C22	H42	1.082594
C23	H43	1.081983
C23	C25	1.386818
C24	H44	1.082068
C24	C26	1.387674
C25	C26	1.386416
C25	H45	1.081953
C26	H46	1.081503

Total SCF energy

	Value	Units
Total Energy	-1958.42529145	Eh
Nuclear Repulsion	2463.12022734	Eh
Electronic Energy	-4421.54551879	Eh
One Electron Energy	-7579.64489336	Eh
Two Electron Energy	3158.09937457	Eh
Potential Energy	-3911.04623547	Eh
Kinetic Energy	1952.62094401	Eh
Virial Ratio	2.00297259
Dispersion correction	-0.022043781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.45097	-33.38081	1.07015
y	-0.73496	1.28976	0.55480
z	-3.89646	4.19991	0.30344
μ [Debye]			3.15951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42529145	Eh
Final Single Point Energy	-1958.44733523
Nuclear Repulsion	2463.12022734	Eh
Dispersion correction	-0.022043781	Eh

Report data

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