Bioresmethrin_CONF656_octanol

Title:	Bioresmethrin_CONF656_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454618
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF656_octanol
O	-0.848728	0.432571	0.530316
O	-1.962059	0.673753	2.446297
O	2.455303	0.972571	-1.860182
C	-3.705570	-1.636485	1.184504
C	-4.421052	-0.323716	1.086192
C	-2.999542	-0.427791	0.588094
C	-3.326427	-2.156756	2.548214
C	-4.066970	-2.729781	0.209145
C	-5.517185	-0.088437	0.114726
C	-1.919532	0.275396	1.306043
C	-6.818239	-0.077654	0.417022
C	-7.857006	0.196353	-0.627427
C	-7.353111	-0.328889	1.793570
C	0.272863	1.116800	1.083886
C	1.324451	1.180483	0.036305
C	2.621235	1.765261	0.195969
C	1.282521	0.716060	-1.233103
C	3.263768	1.607082	-0.985405
C	4.647535	1.921143	-1.429352
C	5.526320	0.692453	-1.391912
C	6.266566	0.395170	-0.250955
C	5.571365	-0.188305	-2.468853
C	7.034470	-0.758847	-0.184381
C	6.337223	-1.344797	-2.404195
C	7.069759	-1.634756	-1.260955
H	-4.520616	0.195677	2.034908
H	-2.868493	-0.468203	-0.488261
H	-2.414941	-2.757017	2.502152
H	-3.173775	-1.368328	3.282263
H	-4.122498	-2.801810	2.926693
H	-4.264750	-2.352230	-0.794175
H	-3.260599	-3.462391	0.134162
H	-4.962629	-3.258227	0.544056
H	-5.227547	0.090828	-0.916994
H	-7.417793	0.380434	-1.608128
H	-8.461447	1.067901	-0.361109
H	-8.551665	-0.642824	-0.720608
H	-6.583250	-0.593360	2.516936
H	-8.082893	-1.142726	1.777128
H	-7.882862	0.549083	2.173540
H	0.643746	0.588860	1.967140
H	-0.014511	2.122788	1.403127
H	3.020125	2.233772	1.082562
H	0.527930	0.212494	-1.815707
H	5.050922	2.687915	-0.766553
H	4.631718	2.345925	-2.436340
H	6.240650	1.072774	0.594826
H	5.005874	0.030281	-3.367269
H	7.606411	-0.973642	0.709589
H	6.362454	-2.020548	-3.249833
H	7.667550	-2.535870	-1.210543

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.331570
O1	C14	1.425684
O2	C10	1.208584
O3	C18	1.349613
O3	C17	1.354416
C4	C8	1.509050
C4	C7	1.508024
C4	C6	1.521552
C4	C5	1.498313
C5	C6	1.509842
C5	H26	1.086160
C5	C9	1.483445
C6	C10	1.475244
C6	H27	1.085056
C7	H29	1.088002
C7	H28	1.092356
C7	H30	1.092277
C8	H32	1.092050
C8	H31	1.090098
C8	H33	1.092532
C9	C11	1.335755
C9	H34	1.086495
C11	C12	1.498329
C11	C13	1.498029
C12	H35	1.090215
C12	H36	1.093558
C12	H37	1.093367
C13	H40	1.093548
C13	H39	1.093244
C13	H38	1.088985
C14	C15	1.485705
C14	H42	1.093851
C14	H41	1.093806
C15	C16	1.431470
C15	C17	1.352347
C16	H43	1.079196
C16	C18	1.354073
C17	H44	1.078153
C18	C19	1.486787
C19	C20	1.511074
C19	H46	1.093030
C19	H45	1.090854
C20	C22	1.391965
C20	C21	1.392165
C21	C23	1.387755
C21	H47	1.084050
C22	C24	1.388594
C22	H48	1.083841
C23	H49	1.082791
C23	C25	1.388335
C24	C25	1.388410
C24	H50	1.082765
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02522546Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75389562	Eh
Nuclear Repulsion	1992.38541268	Eh
Electronic Energy	-3072.13930829	Eh
One Electron Energy	-5423.66795946	Eh
Two Electron Energy	2351.52865116	Eh
Potential Energy	-2154.60769038	Eh
Kinetic Energy	1074.85379476	Eh
Virial Ratio	2.00455885
Dispersion correction	-0.021476033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.73337	32.62003	-0.11334
y	-10.12863	9.86273	-0.26589
z	5.29517	-5.75949	-0.46432
μ [Debye]			1.39021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75389562	Eh
Final Single Point Energy	-1079.77537165
CPCM Dielectric	-0.02522546	Eh
Nuclear Repulsion	1992.38541268	Eh
Dispersion correction	-0.021476033	Eh

Report data

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