Permethrin_trans_CONF140_water

Title:	Permethrin_trans_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417761
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF140_water
Cl	5.071217	-2.320695	-0.879586
Cl	4.996725	-5.143940	-0.293629
O	-0.868751	-1.448818	1.261252
O	0.501073	-0.100869	0.119458
O	-3.010775	3.746769	-0.414189
C	0.681659	-2.635894	-1.739930
C	1.921980	-2.534153	-0.898417
C	0.559028	-2.471446	-0.238291
C	0.249984	-3.972525	-2.293252
C	0.374488	-1.490742	-2.672601
C	2.766974	-3.703596	-0.632545
C	0.093316	-1.211306	0.372053
C	4.093447	-3.711810	-0.612050
C	-1.484895	-0.324677	1.902469
C	-2.424319	0.397998	0.979423
C	-2.252287	1.753868	0.732993
C	-3.475638	-0.288751	0.377052
C	-3.149823	2.423241	-0.090809
C	-4.349632	0.385535	-0.460447
C	-4.199676	1.745269	-0.691955
C	-2.528032	4.653777	0.494650
C	-1.718597	5.663919	-0.005944
C	-2.877453	4.625205	1.839272
C	-1.258157	6.655958	0.847604
C	-2.398021	5.616965	2.683381
C	-1.588612	6.634317	2.195616
H	2.437785	-1.583290	-0.970417
H	0.244613	-3.365748	0.287478
H	0.380725	-4.792129	-1.588116
H	-0.807513	-3.939664	-2.561071
H	0.812994	-4.212104	-3.197423
H	0.791235	-0.541247	-2.344650
H	0.794181	-1.707250	-3.657004
H	-0.703776	-1.367942	-2.793871
H	2.274020	-4.647549	-0.432734
H	-2.032133	-0.758639	2.739038
H	-0.730248	0.349819	2.311287
H	-1.418641	2.277116	1.185395
H	-3.617150	-1.345595	0.565264
H	-5.168033	-0.145307	-0.928304
H	-4.888018	2.275353	-1.337656
H	-1.458097	5.675898	-1.056560
H	-3.520532	3.847930	2.231757
H	-0.630653	7.444689	0.453945
H	-2.670164	5.594582	3.730526
H	-1.222639	7.405787	2.859670

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	1.721282
Cl2	C13	1.722875
O3	C12	1.331413
O3	C14	1.433348
O4	C12	1.209603
O5	C18	1.369538
O5	C21	1.371748
C6	C8	1.515586
C6	C7	1.502295
C6	C9	1.509666
C6	C10	1.508510
C7	C8	1.515697
C7	C11	1.467072
C7	H27	1.084149
C8	C12	1.475588
C8	H28	1.084005
C9	H29	1.089064
C9	H30	1.091378
C9	H31	1.091743
C10	H32	1.087553
C10	H34	1.091989
C10	H33	1.091818
C11	C13	1.326657
C11	H35	1.083501
C14	H36	1.089789
C14	C15	1.502262
C14	H37	1.091590
C15	C16	1.388779
C15	C17	1.392748
C16	C18	1.390065
C16	H38	1.083246
C17	H39	1.082760
C17	C19	1.385616
C18	C20	1.386800
C19	C20	1.387429
C19	H40	1.081880
C20	H41	1.082466
C21	C23	1.389575
C21	C22	1.387864
C22	C24	1.387332
C22	H42	1.082496
C23	C25	1.387791
C23	H43	1.082475
C24	C26	1.388094
C24	H44	1.082047
C25	C26	1.388547
C25	H45	1.082162
C26	H46	1.081698

Solvation input


CPCM Dielectric	-0.03149398Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43607265	Eh
Nuclear Repulsion	2423.97849706	Eh
Electronic Energy	-4382.41456970	Eh
One Electron Energy	-7502.13342078	Eh
Two Electron Energy	3119.71885108	Eh
Potential Energy	-3910.99301968	Eh
Kinetic Energy	1952.55694704	Eh
Virial Ratio	2.00301099
Dispersion correction	-0.021657758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.62624	32.08213	-1.54411
y	16.29142	-17.20196	-0.91054
z	-2.40578	2.97039	0.56460
μ [Debye]			4.77705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43607265	Eh
Final Single Point Energy	-1958.45773041
CPCM Dielectric	-0.03149398	Eh
Nuclear Repulsion	2423.97849706	Eh
Dispersion correction	-0.021657758	Eh

Report data

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