Permethrin_trans_CONF132_gas

Title:	Permethrin_trans_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461145
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_CONF132_gas
Cl	3.985205	-4.518355	0.675425
Cl	4.101791	-5.782541	-1.916496
O	-1.574688	-1.575155	-0.643633
O	-0.121605	-1.466269	1.060174
O	-1.291807	3.350082	1.467184
C	1.894028	-1.125246	-1.308471
C	2.002911	-2.501573	-0.715218
C	0.650488	-1.975212	-1.141658
C	2.348430	-0.883587	-2.728494
C	2.150888	0.056600	-0.404471
C	2.603966	-3.618583	-1.454439
C	-0.356723	-1.650868	-0.105298
C	3.447933	-4.513568	-0.955808
C	-2.651392	-1.126569	0.186674
C	-2.806526	0.364492	0.084274
C	-2.021912	1.209956	0.860946
C	-3.719339	0.907942	-0.812537
C	-2.137452	2.585940	0.722269
C	-3.837948	2.283230	-0.934005
C	-3.048167	3.131684	-0.175440
C	-1.680873	4.598597	1.861962
C	-2.855197	4.794455	2.577605
C	-0.843255	5.664829	1.574627
C	-3.185681	6.070609	3.003690
C	-1.181861	6.936607	2.013402
C	-2.353575	7.145874	2.723990
H	2.155852	-2.517768	0.357688
H	0.235945	-2.367460	-2.063803
H	1.900626	0.033063	-3.114815
H	3.432757	-0.767918	-2.769589
H	2.075689	-1.687003	-3.411819
H	1.574995	0.925030	-0.730012
H	1.902220	-0.139447	0.634861
H	3.207941	0.324000	-0.448297
H	2.347144	-3.736378	-2.499978
H	-3.537772	-1.629390	-0.199186
H	-2.499629	-1.444143	1.218707
H	-1.312063	0.805529	1.570748
H	-4.336723	0.255913	-1.417622
H	-4.548009	2.704876	-1.632904
H	-3.140231	4.204172	-0.286245
H	-3.500984	3.955568	2.804091
H	0.068564	5.492603	1.017981
H	-4.098093	6.222899	3.564947
H	-0.525657	7.767856	1.791933
H	-2.615790	8.139154	3.062119

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	1.717441
Cl2	C13	1.720681
O3	C14	1.431758
O3	C12	1.333783
O4	C12	1.203197
O5	C21	1.366020
O5	C18	1.361590
C6	C9	1.510412
C6	C10	1.509951
C6	C8	1.515474
C6	C7	1.502691
C7	C8	1.512599
C7	H27	1.083873
C7	C11	1.468137
C8	C12	1.481120
C8	H28	1.084461
C9	H29	1.090880
C9	H30	1.091253
C9	H31	1.089403
C10	H34	1.091231
C10	H33	1.086500
C10	H32	1.091696
C11	H35	1.083044
C11	C13	1.327370
C14	C15	1.502603
C14	H37	1.090402
C14	H36	1.089673
C15	C16	1.390557
C15	C17	1.390265
C16	C18	1.387773
C16	H38	1.082250
C17	C19	1.385727
C17	H39	1.082789
C18	C20	1.390367
C19	H40	1.081865
C19	C20	1.385297
C20	H41	1.082120
C21	C23	1.386007
C21	C22	1.389080
C22	C24	1.385401
C22	H42	1.082621
C23	H43	1.082095
C23	C25	1.387298
C24	C26	1.388102
C24	H44	1.081988
C25	C26	1.386233
C25	H45	1.081955
C26	H46	1.081524

Total SCF energy

	Value	Units
Total Energy	-1958.42652211	Eh
Nuclear Repulsion	2416.74958687	Eh
Electronic Energy	-4375.17610899	Eh
One Electron Energy	-7486.72031916	Eh
Two Electron Energy	3111.54421017	Eh
Potential Energy	-3911.04550450	Eh
Kinetic Energy	1952.61898239	Eh
Virial Ratio	2.00297423
Dispersion correction	-0.021765764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.09561	21.14648	-0.94913
y	38.43933	-37.34049	1.09884
z	-2.43472	1.64743	-0.78729
μ [Debye]			4.19830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42652211	Eh
Final Single Point Energy	-1958.44828788
Nuclear Repulsion	2416.74958687	Eh
Dispersion correction	-0.021765764	Eh

Report data

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