Permethrin_cis_CONF46_octanol

Title:	Permethrin_cis_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418069
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_CONF46_octanol
Cl	-0.695542	0.321856	2.004746
Cl	-2.684217	-1.520261	1.005556
O	0.897686	2.665934	-0.751692
O	-0.749373	1.338978	-1.490195
O	2.110221	-2.441518	0.800581
C	-2.631254	3.536005	-0.340851
C	-2.432453	2.541231	0.749472
C	-1.219136	3.124150	0.036947
C	-3.012769	4.938023	0.069706
C	-3.243836	3.120962	-1.654751
C	-2.828040	1.125124	0.597010
C	-0.373497	2.268907	-0.817364
C	-2.162401	0.113395	1.133411
C	1.899690	1.934259	-1.473993
C	2.574673	0.935899	-0.577537
C	1.996055	-0.310739	-0.349998
C	3.770769	1.267960	0.048879
C	2.627094	-1.218417	0.490236
C	4.387693	0.356325	0.893929
C	3.825268	-0.889504	1.113586
C	1.269450	-3.108583	-0.047709
C	1.513454	-3.210942	-1.412409
C	0.184508	-3.753899	0.528011
C	0.648799	-3.957184	-2.199671
C	-0.661954	-4.510946	-0.269003
C	-0.439515	-4.610084	-1.635094
H	-2.541845	2.916752	1.763795
H	-0.663576	3.856564	0.610341
H	-4.096652	5.025453	0.168251
H	-2.568879	5.219675	1.025402
H	-2.687409	5.665205	-0.676548
H	-4.328611	3.234254	-1.600971
H	-2.888656	3.765234	-2.461095
H	-3.036113	2.092739	-1.939130
H	-3.736771	0.895280	0.051956
H	1.472558	1.457701	-2.356232
H	2.614569	2.684405	-1.809798
H	1.060597	-0.563733	-0.831474
H	4.222039	2.236839	-0.126299
H	5.320292	0.612606	1.379800
H	4.306376	-1.606097	1.767662
H	2.367143	-2.719945	-1.862727
H	0.010496	-3.669052	1.593329
H	0.834690	-4.031826	-3.263509
H	-1.505456	-5.016756	0.183316
H	-1.107277	-5.192950	-2.255857

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	1.718824
Cl2	C13	1.719730
O3	C12	1.333360
O3	C14	1.435646
O4	C12	1.207788
O5	C18	1.363616
O5	C21	1.368016
C6	C7	1.489262
C6	C8	1.518695
C6	C10	1.507929
C6	C9	1.509889
C7	C8	1.523031
C7	H27	1.087122
C7	C11	1.478206
C8	C12	1.475260
C8	H28	1.083447
C9	H30	1.090743
C9	H29	1.091860
C9	H31	1.091580
C10	H33	1.091526
C10	H32	1.092000
C10	H34	1.086859
C11	H35	1.084299
C11	C13	1.324536
C14	H37	1.089282
C14	C15	1.501985
C14	H36	1.089906
C15	C16	1.393083
C15	C17	1.390434
C16	H38	1.082084
C16	C18	1.388554
C17	C19	1.387726
C17	H39	1.083078
C18	C20	1.390097
C19	H40	1.082355
C19	C20	1.384435
C20	H41	1.082952
C21	C22	1.390116
C21	C23	1.387438
C22	H42	1.082889
C22	C24	1.387187
C23	H43	1.082766
C23	C25	1.387389
C24	H44	1.082533
C24	C26	1.389048
C25	C26	1.387628
C25	H45	1.082558
C26	H46	1.082121

Solvation input


CPCM Dielectric	-0.02437195Eh
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	-1958.44464434	Eh
Nuclear Repulsion	2693.07220356	Eh
Electronic Energy	-4651.51684790	Eh
One Electron Energy	-8041.59388461	Eh
Two Electron Energy	3390.07703671	Eh
Potential Energy	-3911.02008673	Eh
Kinetic Energy	1952.57544239	Eh
Virial Ratio	2.00300588
Dispersion correction	-0.026842729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03310	0.78482	-0.24828
y	17.62361	-15.99976	1.62384
z	-14.51669	14.19165	-0.32504
μ [Debye]			4.25639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44464434	Eh
Final Single Point Energy	-1958.47148707
CPCM Dielectric	-0.02437195	Eh
Nuclear Repulsion	2693.07220356	Eh
Dispersion correction	-0.026842729	Eh

Report data

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