Permethrin_cis_CONF107_octanol

Title:	Permethrin_cis_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411268
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_CONF107_octanol
Cl	-5.023949	2.512941	-1.334198
Cl	-3.789625	4.518106	0.328656
O	1.015542	0.801172	-1.725363
O	0.431011	1.641239	0.259593
O	3.835890	-2.770214	0.537347
C	-1.951561	-0.338969	0.139641
C	-2.462675	0.803566	-0.688907
C	-1.076586	0.216629	-0.959261
C	-2.535781	-1.700433	-0.154338
C	-1.630933	-0.144916	1.600962
C	-2.627309	2.152237	-0.135859
C	0.168593	0.967308	-0.707122
C	-3.672795	2.940122	-0.356038
C	2.308764	1.387523	-1.619039
C	3.226518	0.620482	-0.705139
C	3.046699	-0.737269	-0.471844
C	4.320774	1.274927	-0.145361
C	3.956210	-1.423701	0.324119
C	5.231512	0.572776	0.628512
C	5.053339	-0.780680	0.875882
C	2.618149	-3.286585	0.889225
C	1.821754	-2.688271	1.858873
C	2.226154	-4.471965	0.283692
C	0.626108	-3.292735	2.219503
C	1.027773	-5.065361	0.655253
C	0.221358	-4.479036	1.620780
H	-3.182134	0.533039	-1.452718
H	-1.035962	-0.387018	-1.858074
H	-3.464095	-1.850261	0.399555
H	-2.753975	-1.832990	-1.214535
H	-1.839540	-2.487404	0.143038
H	-1.333737	0.863598	1.871828
H	-2.514212	-0.393498	2.192280
H	-0.831281	-0.819432	1.909438
H	-1.852380	2.554816	0.503134
H	2.701718	1.373414	-2.637331
H	2.242007	2.433415	-1.310303
H	2.211831	-1.270239	-0.911950
H	4.462627	2.335018	-0.318208
H	6.082390	1.085802	1.058350
H	5.755507	-1.331392	1.489216
H	2.129685	-1.767412	2.339029
H	2.856831	-4.927086	-0.469804
H	0.010935	-2.833115	2.982332
H	0.723876	-5.989289	0.180149
H	-0.712858	-4.943209	1.908244

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	1.721888
Cl2	C13	1.724091
O3	C14	1.423916
O3	C12	1.334818
O4	C12	1.207304
O5	C21	1.368704
O5	C18	1.368591
C6	C10	1.508615
C6	C9	1.510404
C6	C7	1.501038
C6	C8	1.510581
C7	C8	1.529323
C7	H27	1.083611
C7	C11	1.466929
C8	C12	1.475657
C8	H28	1.083469
C9	H29	1.091335
C9	H30	1.090503
C9	H31	1.092020
C10	H32	1.085723
C10	H33	1.091619
C10	H34	1.090675
C11	C13	1.327510
C11	H35	1.082080
C14	H36	1.091572
C14	C15	1.505270
C14	H37	1.092550
C15	C16	1.389334
C15	C17	1.392496
C16	C18	1.389948
C16	H38	1.083861
C17	C19	1.386124
C17	H39	1.083416
C18	C20	1.386222
C19	C20	1.387365
C19	H40	1.082566
C20	H41	1.082821
C21	C22	1.390123
C21	C23	1.387608
C22	C24	1.387444
C22	H42	1.083214
C23	H43	1.082887
C23	C25	1.387910
C24	H44	1.082403
C24	C26	1.389101
C25	H45	1.082460
C25	C26	1.387921
C26	H46	1.082059

Solvation input


CPCM Dielectric	-0.02366133Eh
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	-1958.44681026	Eh
Nuclear Repulsion	2548.53088514	Eh
Electronic Energy	-4506.97769540	Eh
One Electron Energy	-7750.70197890	Eh
Two Electron Energy	3243.72428350	Eh
Potential Energy	-3911.00074449	Eh
Kinetic Energy	1952.55393423	Eh
Virial Ratio	2.00301803
Dispersion correction	-0.024798097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.11285	-19.91554	0.19731
y	-28.47075	27.45042	-1.02033
z	6.96680	-7.51226	-0.54546
μ [Debye]			2.98327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44681026	Eh
Final Single Point Energy	-1958.47160836
CPCM Dielectric	-0.02366133	Eh
Nuclear Repulsion	2548.53088514	Eh
Dispersion correction	-0.024798097	Eh

Report data

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