Permethrin_cis_CONF173_gas

Title:	Permethrin_cis_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461012
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_CONF173_gas
Cl	-5.448137	1.333603	0.642327
Cl	-4.829455	0.509714	-2.049424
O	1.045215	2.257499	0.604642
O	-0.184168	2.342427	-1.259872
O	2.639923	-2.696267	1.573869
C	-2.097021	4.056215	0.532593
C	-2.624892	2.654133	0.611862
C	-1.148272	2.922135	0.862464
C	-2.441126	4.971163	1.684201
C	-2.034143	4.775200	-0.792261
C	-3.112464	1.929131	-0.569640
C	-0.085702	2.478130	-0.067249
C	-4.299954	1.340901	-0.641015
C	2.182091	1.807953	-0.138344
C	2.142966	0.324982	-0.371002
C	2.435820	-0.537610	0.679317
C	1.817603	-0.197238	-1.616049
C	2.397264	-1.909288	0.487830
C	1.787603	-1.571548	-1.801157
C	2.070996	-2.435742	-0.756866
C	3.373762	-3.838703	1.444572
C	2.982454	-4.931190	2.205615
C	4.502936	-3.911471	0.637374
C	3.727877	-6.099037	2.161333
C	5.232897	-5.089368	0.595776
C	4.852448	-6.186813	1.354244
H	-3.166902	2.426371	1.522515
H	-0.854063	2.857356	1.903358
H	-3.410342	5.444290	1.518573
H	-2.493474	4.436218	2.633175
H	-1.696923	5.762516	1.789393
H	-1.789437	4.133276	-1.632568
H	-2.999770	5.239929	-0.997106
H	-1.287204	5.569906	-0.755209
H	-2.479707	1.862202	-1.443773
H	2.264426	2.350065	-1.081445
H	3.036248	2.076049	0.483286
H	2.695141	-0.149078	1.657092
H	1.574725	0.468166	-2.433164
H	1.527347	-1.978435	-2.769194
H	2.034405	-3.506750	-0.908687
H	2.101845	-4.856841	2.830004
H	4.814992	-3.057595	0.049986
H	3.420614	-6.947410	2.758476
H	6.112837	-5.143452	-0.031691
H	5.429321	-7.100829	1.318732

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	1.722017
Cl2	C13	1.718970
O3	C12	1.333825
O3	C14	1.430597
O4	C12	1.204351
O5	C18	1.362975
O5	C21	1.363964
C6	C7	1.500255
C6	C8	1.514951
C6	C10	1.508685
C6	C9	1.510543
C7	C8	1.521523
C7	C11	1.469456
C7	H27	1.083946
C8	H28	1.083612
C8	C12	1.480055
C9	H31	1.091395
C9	H29	1.091174
C9	H30	1.090623
C10	H34	1.091260
C10	H32	1.085386
C10	H33	1.091041
C11	C13	1.327118
C11	H35	1.081189
C14	H37	1.089901
C14	C15	1.501620
C14	H36	1.090919
C15	C17	1.388783
C15	C16	1.390323
C16	C18	1.385516
C16	H38	1.083627
C17	C19	1.387045
C17	H39	1.081401
C18	C20	1.390278
C19	C20	1.384806
C19	H40	1.081844
C20	H41	1.082334
C21	C22	1.387745
C21	C23	1.389927
C22	H42	1.082064
C22	C24	1.386176
C23	H43	1.082362
C23	C25	1.386367
C24	C26	1.386996
C24	H44	1.082001
C25	C26	1.387228
C25	H45	1.082097
C26	H46	1.081420

Total SCF energy

	Value	Units
Total Energy	-1958.42553971	Eh
Nuclear Repulsion	2427.67374064	Eh
Electronic Energy	-4386.09928035	Eh
One Electron Energy	-7508.74327039	Eh
Two Electron Energy	3122.64399004	Eh
Potential Energy	-3911.04571496	Eh
Kinetic Energy	1952.62017525	Eh
Virial Ratio	2.00297312
Dispersion correction	-0.021481995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.13188	-28.18460	0.94728
y	7.14642	-6.78918	0.35724
z	5.88245	-5.51931	0.36313
μ [Debye]			2.73386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42553971	Eh
Final Single Point Energy	-1958.44702171
Nuclear Repulsion	2427.67374064	Eh
Dispersion correction	-0.021481995	Eh

Report data

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