Permethrin_cis_CONF70_octanol

Title:	Permethrin_cis_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418061
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_CONF70_octanol
Cl	-1.749561	-0.130533	-0.006472
Cl	-2.147902	0.007849	-2.864920
O	0.666978	2.660409	1.076827
O	0.035955	3.166220	-1.006705
O	1.370377	-2.524168	1.561510
C	-2.595013	4.219009	0.225455
C	-2.783920	2.748190	0.082829
C	-1.540016	3.289716	0.790941
C	-3.442522	4.910200	1.268637
C	-2.332534	5.085625	-0.980596
C	-2.672266	2.065748	-1.223595
C	-0.224294	3.055102	0.167269
C	-2.253352	0.814448	-1.348785
C	1.938510	2.181078	0.608797
C	1.809720	0.770085	0.109257
C	1.707035	-0.267777	1.029618
C	1.742224	0.486722	-1.249823
C	1.520885	-1.570641	0.593862
C	1.551635	-0.820176	-1.675532
C	1.430091	-1.855683	-0.763218
C	1.859403	-3.788565	1.391005
C	1.121451	-4.822503	1.952121
C	3.063803	-4.050289	0.747985
C	1.589573	-6.125128	1.864897
C	3.512182	-5.360225	0.656546
C	2.781247	-6.402695	1.209650
H	-3.488666	2.284217	0.767583
H	-1.546387	3.176841	1.868492
H	-4.410293	5.191874	0.849364
H	-3.629098	4.272636	2.133667
H	-2.955624	5.820175	1.623911
H	-3.284643	5.420139	-1.397187
H	-1.771344	5.976615	-0.693696
H	-1.781546	4.592618	-1.775638
H	-2.960613	2.595102	-2.124209
H	2.349374	2.843368	-0.154045
H	2.587199	2.228976	1.482362
H	1.767953	-0.065516	2.093102
H	1.832883	1.282463	-1.976959
H	1.486151	-1.037530	-2.733655
H	1.263608	-2.866792	-1.112197
H	0.188536	-4.604931	2.457091
H	3.654227	-3.249047	0.322153
H	1.010966	-6.926936	2.305197
H	4.447570	-5.562253	0.150668
H	3.139194	-7.420895	1.133865

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	1.717148
Cl2	C13	1.720578
O3	C12	1.333208
O3	C14	1.437221
O4	C12	1.207597
O5	C18	1.366824
O5	C21	1.366352
C6	C8	1.515381
C6	C10	1.508137
C6	C9	1.511372
C6	C7	1.489744
C7	H27	1.086658
C7	C11	1.478153
C7	C8	1.530350
C8	H28	1.083466
C8	C12	1.474834
C9	H31	1.091487
C9	H29	1.091655
C9	H30	1.090677
C10	H33	1.091379
C10	H34	1.085696
C10	H32	1.091769
C11	C13	1.325486
C11	H35	1.083727
C14	C15	1.502341
C14	H37	1.089132
C14	H36	1.090580
C15	C16	1.390959
C15	C17	1.389946
C16	C18	1.386358
C16	H38	1.084260
C17	H39	1.081735
C17	C19	1.387636
C18	C20	1.389661
C19	H40	1.082199
C19	C20	1.385411
C20	H41	1.082518
C21	C22	1.388687
C21	C23	1.390163
C22	C24	1.386931
C22	H42	1.082896
C23	C25	1.387565
C23	H43	1.082554
C24	C26	1.387977
C24	H44	1.082380
C25	H45	1.082441
C25	C26	1.388140
C26	H46	1.081943

Solvation input


CPCM Dielectric	-0.02361946Eh
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	-1958.44430338	Eh
Nuclear Repulsion	2628.94332628	Eh
Electronic Energy	-4587.38762966	Eh
One Electron Energy	-7913.05148659	Eh
Two Electron Energy	3325.66385694	Eh
Potential Energy	-3911.03008586	Eh
Kinetic Energy	1952.58578248	Eh
Virial Ratio	2.00300039
Dispersion correction	-0.026564205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85287	-4.08103	-0.22816
y	13.41600	-12.91293	0.50308
z	8.97660	-8.39693	0.57967
μ [Debye]			2.03528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44430338	Eh
Final Single Point Energy	-1958.47086758
CPCM Dielectric	-0.02361946	Eh
Nuclear Repulsion	2628.94332628	Eh
Dispersion correction	-0.026564205	Eh

Report data

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