Permethrin_cis_CONF8_octanol

Title:	Permethrin_cis_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461120
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_CONF8_octanol
Cl	-3.918652	-1.069090	0.176097
Cl	-2.480996	-1.660169	-2.255975
O	1.409181	2.692776	0.602419
O	0.282736	2.550407	-1.325055
O	2.550315	-2.199973	-0.202744
C	-2.287546	2.701156	0.410739
C	-1.889738	1.257837	0.522067
C	-0.862834	2.358851	0.779687
C	-3.118445	3.261068	1.541080
C	-2.651058	3.283639	-0.931957
C	-1.805765	0.378539	-0.655663
C	0.294186	2.548630	-0.117661
C	-2.622627	-0.643775	-0.873263
C	2.669540	2.739743	-0.061519
C	3.327182	1.384899	-0.105843
C	2.585609	0.210207	-0.127013
C	4.717077	1.316782	-0.145163
C	3.233652	-1.018492	-0.158971
C	5.351558	0.085753	-0.205281
C	4.618083	-1.091086	-0.201252
C	1.354728	-2.347754	0.446851
C	0.391623	-3.124735	-0.181571
C	1.115254	-1.806477	1.705042
C	-0.817869	-3.363227	0.455041
C	-0.105349	-2.039922	2.321672
C	-1.076202	-2.816669	1.703799
H	-2.208244	0.760048	1.431872
H	-0.616036	2.483637	1.827321
H	-2.975132	4.339739	1.628888
H	-4.179748	3.079356	1.362410
H	-2.861153	2.811451	2.500968
H	-2.459935	4.357892	-0.947609
H	-2.122247	2.839344	-1.769748
H	-3.718963	3.138954	-1.105405
H	-1.047370	0.558259	-1.406609
H	2.569437	3.155431	-1.066127
H	3.283457	3.429963	0.516974
H	1.504198	0.227239	-0.111617
H	5.305188	2.226222	-0.121369
H	6.432422	0.038221	-0.233585
H	5.112920	-2.053600	-0.228674
H	0.590959	-3.543532	-1.160012
H	1.866100	-1.210704	2.208195
H	-1.564799	-3.971841	-0.037104
H	-0.291854	-1.613516	3.299020
H	-2.024083	-2.996297	2.192669

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	1.720968
Cl2	C13	1.721920
O3	C14	1.425316
O3	C12	1.335106
O4	C12	1.207450
O5	C21	1.368664
O5	C18	1.365563
C6	C7	1.501271
C6	C8	1.510993
C6	C10	1.508065
C6	C9	1.510485
C7	C8	1.527459
C7	H27	1.084889
C7	C11	1.472163
C8	H28	1.083521
C8	C12	1.476464
C9	H29	1.091687
C9	H30	1.091470
C9	H31	1.090752
C10	H32	1.091234
C10	H34	1.091531
C10	H33	1.085787
C11	H35	1.082304
C11	C13	1.326552
C14	H37	1.089932
C14	C15	1.506672
C14	H36	1.091812
C15	C16	1.389345
C15	C17	1.392119
C16	H38	1.081655
C16	C18	1.389490
C17	H39	1.083292
C17	C19	1.386222
C18	C20	1.386978
C19	C20	1.386705
C19	H40	1.082279
C20	H41	1.082612
C21	C23	1.390458
C21	C22	1.387871
C22	H42	1.082808
C22	C24	1.387452
C23	C25	1.387300
C23	H43	1.082533
C24	C26	1.387393
C24	H44	1.081907
C25	C26	1.388401
C25	H45	1.082504
C26	H46	1.081544

Solvation input


CPCM Dielectric	-0.02290667Eh
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	-1958.44579071	Eh
Nuclear Repulsion	2689.39886165	Eh
Electronic Energy	-4647.84465236	Eh
One Electron Energy	-8032.75992773	Eh
Two Electron Energy	3384.91527537	Eh
Potential Energy	-3910.99779106	Eh
Kinetic Energy	1952.55200035	Eh
Virial Ratio	2.00301851
Dispersion correction	-0.028281152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.59088	-9.30167	0.28921
y	20.25822	-19.01480	1.24342
z	11.27001	-9.80272	1.46730
μ [Debye]			4.94358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44579071	Eh
Final Single Point Energy	-1958.47407186
CPCM Dielectric	-0.02290667	Eh
Nuclear Repulsion	2689.39886165	Eh
Dispersion correction	-0.028281152	Eh

Report data

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