Permethrin_cis_CONF30_gas

Title:	Permethrin_cis_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461048
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_CONF30_gas
Cl	-1.548825	-0.800874	0.964555
Cl	-3.028644	-1.458281	-1.429933
O	1.046136	2.559559	-0.151731
O	-0.483791	2.075234	-1.723120
O	2.577088	-2.144770	1.220102
C	-2.472645	3.519490	0.168741
C	-2.507611	2.072182	0.522751
C	-1.169239	2.798582	0.450032
C	-2.906498	4.494669	1.238544
C	-2.831319	3.978439	-1.223053
C	-2.876480	1.031164	-0.457941
C	-0.206150	2.438412	-0.611875
C	-2.535953	-0.242581	-0.323147
C	2.133236	2.226810	-1.006877
C	2.951572	1.110240	-0.421969
C	2.337507	-0.006623	0.132776
C	4.338178	1.177805	-0.475090
C	3.115609	-1.050649	0.614566
C	5.106177	0.131092	0.011239
C	4.501525	-0.988827	0.553431
C	1.468089	-2.762616	0.722290
C	1.161198	-2.801225	-0.632261
C	0.664751	-3.422923	1.642531
C	0.032200	-3.487699	-1.051660
C	-0.448775	-4.121154	1.204816
C	-0.777257	-4.149840	-0.141644
H	-2.801151	1.837542	1.542074
H	-0.708754	3.019567	1.405382
H	-2.649823	4.146713	2.239860
H	-2.432778	5.466751	1.093573
H	-3.987344	4.642149	1.207304
H	-2.516419	3.295422	-2.006225
H	-3.912847	4.108068	-1.297478
H	-2.372404	4.946349	-1.430360
H	-3.476327	1.301374	-1.317231
H	1.767205	1.951215	-1.997657
H	2.746378	3.124002	-1.114998
H	1.257856	-0.068594	0.195597
H	4.821392	2.052686	-0.892332
H	6.185671	0.188603	-0.030027
H	5.089883	-1.811036	0.938276
H	1.789100	-2.301378	-1.357815
H	0.922447	-3.389838	2.693005
H	-0.211684	-3.504458	-2.105480
H	-1.070984	-4.634011	1.926308
H	-1.657259	-4.679543	-0.479247

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	1.715893
Cl2	C13	1.716288
O3	C14	1.422597
O3	C12	1.339638
O4	C12	1.201602
O5	C18	1.361536
O5	C21	1.363609
C6	C8	1.515817
C6	C10	1.508765
C6	C9	1.511185
C6	C7	1.490385
C7	H27	1.086389
C7	C11	1.477004
C7	C8	1.524528
C8	H28	1.083316
C8	C12	1.478144
C9	H29	1.090683
C9	H31	1.091309
C9	H30	1.091041
C10	H32	1.085833
C10	H33	1.091808
C10	H34	1.091068
C11	C13	1.325351
C11	H35	1.082224
C14	H37	1.092056
C14	H36	1.091593
C14	C15	1.502837
C15	C16	1.390036
C15	C17	1.389267
C16	C18	1.388364
C16	H38	1.083251
C17	C19	1.386343
C17	H39	1.083053
C18	C20	1.388641
C19	H40	1.081812
C19	C20	1.383400
C20	H41	1.081803
C21	C23	1.388597
C21	C22	1.389418
C22	C24	1.386282
C22	H42	1.081913
C23	H43	1.082126
C23	C25	1.385302
C24	H44	1.081803
C24	C26	1.386283
C25	C26	1.386246
C25	H45	1.081997
C26	H46	1.081187

Total SCF energy

	Value	Units
Total Energy	-1958.42112195	Eh
Nuclear Repulsion	2690.64479130	Eh
Electronic Energy	-4649.06591326	Eh
One Electron Energy	-8035.12531448	Eh
Two Electron Energy	3386.05940122	Eh
Potential Energy	-3911.05459647	Eh
Kinetic Energy	1952.63347452	Eh
Virial Ratio	2.00296402
Dispersion correction	-0.027313210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42953	-3.56583	-0.13629
y	21.42164	-20.42355	0.99809
z	0.56692	-0.35155	0.21537
μ [Debye]			2.61835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42112195	Eh
Final Single Point Energy	-1958.44843516
Nuclear Repulsion	2690.6447913	Eh
Dispersion correction	-0.027313210	Eh

Report data

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