Permethrin_cis_CONF327_octanol

Title:	Permethrin_cis_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411256
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF327_octanol
Cl	-0.872552	4.876201	0.514590
Cl	0.822017	3.403219	2.336293
O	-0.482419	1.018942	-1.059178
O	-1.366688	1.673867	-2.997159
O	1.941108	-3.352130	0.972767
C	-3.322833	1.083638	0.040733
C	-2.623862	2.342030	0.433533
C	-2.653675	1.922695	-1.033862
C	-4.833461	1.125362	0.021081
C	-2.789777	-0.268472	0.446306
C	-1.381885	2.342018	1.232291
C	-1.452966	1.528981	-1.798492
C	-0.591172	3.398728	1.349370
C	0.718695	0.580459	-1.709880
C	1.551079	-0.081926	-0.655016
C	1.359188	-1.432714	-0.380960
C	2.467190	0.654553	0.086075
C	2.101372	-2.044617	0.620476
C	3.194375	0.035549	1.092970
C	3.022116	-1.312659	1.360499
C	1.535185	-4.285939	0.057878
C	0.548944	-5.176216	0.456530
C	2.127843	-4.396736	-1.194462
C	0.154800	-6.189597	-0.405979
C	1.714851	-5.406507	-2.051211
C	0.730388	-6.306339	-1.663202
H	-3.268113	3.194718	0.627717
H	-3.336166	2.493555	-1.652642
H	-5.234813	0.889186	1.008533
H	-5.213309	2.106914	-0.264687
H	-5.233908	0.394681	-0.684207
H	-3.109951	-1.029772	-0.267441
H	-1.707732	-0.328060	0.522634
H	-3.200978	-0.541838	1.420107
H	-1.105896	1.451686	1.784546
H	0.476359	-0.115631	-2.514936
H	1.238817	1.437946	-2.141399
H	0.628890	-1.993522	-0.952805
H	2.613211	1.706903	-0.122954
H	3.911217	0.604232	1.670879
H	3.595730	-1.799185	2.139611
H	0.099018	-5.079767	1.436880
H	2.907002	-3.709998	-1.501729
H	-0.611356	-6.886649	-0.091495
H	2.176249	-5.493799	-3.026553
H	0.417469	-7.094621	-2.335218

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	1.720162
Cl2	C13	1.723700
O3	C12	1.322379
O3	C14	1.434697
O4	C12	1.210470
O5	C18	1.363592
O5	C21	1.368866
C6	C9	1.511332
C6	C10	1.508920
C6	C7	1.492114
C6	C8	1.518731
C7	H27	1.086206
C7	C11	1.476659
C7	C8	1.526427
C8	C12	1.476947
C8	H28	1.083773
C9	H30	1.090593
C9	H31	1.091643
C9	H29	1.091753
C10	H33	1.086369
C10	H34	1.091835
C10	H32	1.091569
C11	H35	1.083442
C11	C13	1.324979
C14	H37	1.091796
C14	H36	1.091505
C14	C15	1.498117
C15	C16	1.391602
C15	C17	1.389560
C16	H38	1.083904
C16	C18	1.388574
C17	C19	1.387733
C17	H39	1.082800
C18	C20	1.389664
C19	H40	1.082239
C19	C20	1.385247
C20	H41	1.082939
C21	C22	1.387151
C21	C23	1.389919
C22	H42	1.082969
C22	C24	1.387881
C23	H43	1.083102
C23	C25	1.387162
C24	H44	1.082486
C24	C26	1.387638
C25	C26	1.389034
C25	H45	1.082497
C26	H46	1.082087

Solvation input


CPCM Dielectric	-0.02601544Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44472270	Eh
Nuclear Repulsion	2573.45740822	Eh
Electronic Energy	-4531.90213092	Eh
One Electron Energy	-7800.33566483	Eh
Two Electron Energy	3268.43353392	Eh
Potential Energy	-3911.01378414	Eh
Kinetic Energy	1952.56906144	Eh
Virial Ratio	2.00300920
Dispersion correction	-0.024920277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21338	12.59976	-0.61362
y	-29.69745	28.55683	-1.14062
z	-8.60913	9.20187	0.59274
μ [Debye]			3.62051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4447227	Eh
Final Single Point Energy	-1958.46964298
CPCM Dielectric	-0.02601544	Eh
Nuclear Repulsion	2573.45740822	Eh
Dispersion correction	-0.024920277	Eh

Report data

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