Permethrin_cis_CONF69_octanol

Title:	Permethrin_cis_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411246
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_CONF69_octanol
Cl	-4.390493	3.332731	0.288816
Cl	-3.908149	2.243079	2.914335
O	1.228692	1.981321	-1.129348
O	0.261926	1.408637	0.801399
O	3.463590	-2.541457	-0.767645
C	-1.674905	-0.055104	-1.250489
C	-2.374443	1.149187	-0.698417
C	-0.965634	1.285866	-1.260442
C	-2.141357	-0.548988	-2.598338
C	-1.205564	-1.169888	-0.350903
C	-2.676407	1.293264	0.733156
C	0.199054	1.550384	-0.394779
C	-3.538597	2.170208	1.232632
C	2.449781	2.270700	-0.463682
C	3.255740	1.046933	-0.117326
C	2.934481	-0.219068	-0.584805
C	4.399970	1.217077	0.660225
C	3.752920	-1.296878	-0.267342
C	5.212544	0.136685	0.957697
C	4.892117	-1.135185	0.499793
C	2.323020	-3.167938	-0.348760
C	1.826350	-3.029596	0.942049
C	1.692879	-4.003376	-1.262672
C	0.694766	-3.743796	1.312351
C	0.565503	-4.712785	-0.876162
C	0.059485	-4.586518	0.410931
H	-3.117033	1.585190	-1.357245
H	-0.907267	1.765193	-2.230730
H	-2.473462	0.266072	-3.242454
H	-1.339063	-1.078324	-3.115680
H	-2.976406	-1.242616	-2.482160
H	-2.025994	-1.865914	-0.167564
H	-0.405842	-1.728517	-0.840341
H	-0.830534	-0.843558	0.615401
H	-2.206160	0.624289	1.441186
H	3.009080	2.890097	-1.166232
H	2.272663	2.874979	0.429224
H	2.066030	-0.387012	-1.210583
H	4.658212	2.203011	1.028525
H	6.100466	0.280026	1.559598
H	5.519244	-1.986180	0.732980
H	2.314300	-2.382484	1.660292
H	2.087515	-4.098281	-2.266737
H	0.312153	-3.638971	2.319569
H	0.077203	-5.362500	-1.591226
H	-0.821820	-5.139406	0.708451

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	1.722781
Cl2	C13	1.723370
O3	C14	1.420532
O3	C12	1.336208
O4	C12	1.206187
O5	C18	1.372221
O5	C21	1.367056
C6	C9	1.509369
C6	C10	1.507408
C6	C8	1.517025
C6	C7	1.498150
C7	C8	1.522924
C7	H27	1.084248
C7	C11	1.470150
C8	H28	1.083799
C8	C12	1.475073
C9	H29	1.090643
C9	H31	1.091753
C9	H30	1.091565
C10	H33	1.091408
C10	H34	1.086684
C10	H32	1.091408
C11	H35	1.081650
C11	C13	1.327358
C14	H37	1.092614
C14	H36	1.090892
C14	C15	1.505702
C15	C16	1.387264
C15	C17	1.393842
C16	H38	1.083518
C16	C18	1.390072
C17	C19	1.384201
C17	H39	1.083697
C18	C20	1.382899
C19	H40	1.082237
C19	C20	1.389245
C20	H41	1.082523
C21	C23	1.389341
C21	C22	1.389967
C22	H42	1.082923
C22	C24	1.388412
C23	H43	1.083001
C23	C25	1.386949
C24	H44	1.082529
C24	C26	1.387919
C25	H45	1.082535
C25	C26	1.388743
C26	H46	1.082082

Solvation input


CPCM Dielectric	-0.02488348Eh
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	-1958.44774610	Eh
Nuclear Repulsion	2580.37224290	Eh
Electronic Energy	-4538.81998900	Eh
One Electron Energy	-7814.73084333	Eh
Two Electron Energy	3275.91085434	Eh
Potential Energy	-3911.00842282	Eh
Kinetic Energy	1952.56067672	Eh
Virial Ratio	2.00301505
Dispersion correction	-0.025947580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47197	-19.99727	0.47469
y	-23.96121	23.67427	-0.28694
z	-14.65620	13.51985	-1.13635
μ [Debye]			3.21410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4477461	Eh
Final Single Point Energy	-1958.47369368
CPCM Dielectric	-0.02488348	Eh
Nuclear Repulsion	2580.3722429	Eh
Dispersion correction	-0.025947580	Eh

Report data

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