Permethrin_cis_CONF55_octanol

Title:	Permethrin_cis_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411249
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_CONF55_octanol
Cl	-2.785899	1.013296	3.287928
Cl	-2.626520	-1.472564	1.838975
O	1.276711	2.832170	-0.856993
O	-0.024653	1.100363	-1.393060
O	3.040031	-2.577722	-0.174957
C	-2.366663	3.062151	-0.771738
C	-2.094885	2.344120	0.516469
C	-0.946712	3.000867	-0.252901
C	-3.028650	4.414721	-0.650883
C	-2.790161	2.318477	-2.013738
C	-2.203733	0.886790	0.648259
C	0.109554	2.192027	-0.893895
C	-2.498782	0.246383	1.773094
C	2.429558	2.148644	-1.371920
C	2.889218	1.075431	-0.427386
C	2.757358	-0.262934	-0.770910
C	3.424869	1.420816	0.810894
C	3.138980	-1.248655	0.130052
C	3.822812	0.429116	1.693247
C	3.672881	-0.911058	1.364138
C	1.926262	-3.044465	-0.819166
C	0.646940	-2.591628	-0.515587
C	2.117722	-4.043403	-1.763480
C	-0.440308	-3.147560	-1.174102
C	1.019644	-4.596228	-2.406426
C	-0.262386	-4.148231	-2.120364
H	-2.356955	2.898458	1.410045
H	-0.581078	3.915756	0.198142
H	-2.778624	5.045767	-1.505854
H	-4.114682	4.308027	-0.622093
H	-2.722337	4.941972	0.253539
H	-3.876001	2.206975	-2.016171
H	-2.518297	2.890605	-2.902655
H	-2.359297	1.327535	-2.120639
H	-2.045565	0.267172	-0.223545
H	2.227876	1.747715	-2.366482
H	3.183149	2.929109	-1.470319
H	2.349578	-0.531287	-1.737904
H	3.536664	2.463338	1.083433
H	4.245288	0.696615	2.653096
H	3.970352	-1.688083	2.057043
H	0.490718	-1.819676	0.227804
H	3.119973	-4.386293	-1.988732
H	-1.436331	-2.795935	-0.936969
H	1.172430	-5.376237	-3.141219
H	-1.116561	-4.576758	-2.627798

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	1.722009
Cl2	C13	1.724945
O3	C12	1.331691
O3	C14	1.435762
O4	C12	1.207852
O5	C18	1.367202
O5	C21	1.368699
C6	C9	1.510721
C6	C10	1.508299
C6	C7	1.499636
C6	C8	1.513013
C7	C8	1.530212
C7	H27	1.083720
C7	C11	1.467320
C8	C12	1.476751
C8	H28	1.083582
C9	H30	1.091640
C9	H29	1.091654
C9	H31	1.090780
C10	H32	1.091553
C10	H33	1.091519
C10	H34	1.085835
C11	C13	1.327565
C11	H35	1.081196
C14	C15	1.501738
C14	H37	1.089361
C14	H36	1.091134
C15	C17	1.392677
C15	C16	1.388026
C16	H38	1.083224
C16	C18	1.388889
C17	C19	1.385776
C17	H39	1.083341
C18	C20	1.386359
C19	H40	1.082290
C19	C20	1.388113
C20	H41	1.082762
C21	C22	1.390642
C21	C23	1.387899
C22	H42	1.083026
C22	C24	1.387375
C23	H43	1.082968
C23	C25	1.387361
C24	H44	1.082559
C24	C26	1.388672
C25	H45	1.082441
C25	C26	1.387852
C26	H46	1.082007

Solvation input


CPCM Dielectric	-0.02296735Eh
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	-1958.44734884	Eh
Nuclear Repulsion	2609.17741575	Eh
Electronic Energy	-4567.62476459	Eh
One Electron Energy	-7872.84198859	Eh
Two Electron Energy	3305.21722399	Eh
Potential Energy	-3911.01597914	Eh
Kinetic Energy	1952.56863030	Eh
Virial Ratio	2.00301076
Dispersion correction	-0.024651535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35775	-5.43653	-0.07878
y	13.60895	-11.75976	1.84919
z	-22.49243	21.83939	-0.65304
μ [Debye]			4.98878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44734884	Eh
Final Single Point Energy	-1958.47200037
CPCM Dielectric	-0.02296735	Eh
Nuclear Repulsion	2609.17741575	Eh
Dispersion correction	-0.024651535	Eh

Report data

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