Bioallethrin_CONF362_octanol

Title:	Bioallethrin_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453989
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF362_octanol
O	0.116907	0.102616	0.373559
O	0.431276	-0.261734	2.558515
O	-3.567486	1.901225	-1.763695
C	2.614258	-1.771111	0.136759
C	2.900359	-0.357440	-0.242771
C	2.235227	-0.647023	1.090389
C	3.739751	-2.658154	0.612702
C	1.549024	-2.525480	-0.621234
C	4.272087	0.211176	-0.282539
C	0.850812	-0.262817	1.424301
C	4.548450	1.516508	-0.218101
C	-1.222360	0.568661	0.569953
C	3.495654	2.569963	-0.056770
C	5.953065	2.027249	-0.316877
C	-1.544680	1.654968	-0.445157
C	-2.234140	-0.522986	0.311604
C	-3.164770	-0.131988	-0.574069
C	-2.869105	1.231375	-1.033408
C	-2.171143	-1.805392	1.052948
C	-4.392419	-0.854333	-1.029133
C	-5.593838	-0.399363	-0.251743
C	-6.618856	0.268340	-0.765406
H	2.224957	0.044995	-0.992456
H	2.876562	-0.579591	1.962401
H	4.266180	-3.104390	-0.233790
H	4.472410	-2.123031	1.216833
H	3.348235	-3.474485	1.222836
H	0.802657	-1.876030	-1.074582
H	2.010683	-3.096738	-1.429552
H	1.033035	-3.237988	0.025865
H	5.095905	-0.486461	-0.404108
H	-1.335756	0.937112	1.592184
H	3.410590	3.174621	-0.964653
H	3.759698	3.261389	0.747643
H	2.508840	2.164265	0.163609
H	6.058736	2.727747	-1.149775
H	6.675434	1.223704	-0.460825
H	6.234912	2.577529	0.584929
H	-0.797214	1.689010	-1.241985
H	-1.603863	2.652283	-0.008785
H	-2.991778	-2.471759	0.795088
H	-1.236587	-2.334884	0.854165
H	-2.206388	-1.624764	2.129485
H	-4.260365	-1.931495	-0.903298
H	-4.549441	-0.676956	-2.095531
H	-5.586371	-0.636485	0.808522
H	-7.456557	0.574323	-0.151344
H	-6.663354	0.531042	-1.816172

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	1.332748
O1	C12	1.431574
O2	C10	1.209319
O3	C18	1.212334
C4	C5	1.491430
C4	C6	1.522054
C4	C7	1.510001
C4	C8	1.509420
C5	C9	1.485444
C5	H23	1.086347
C5	C6	1.517753
C6	C10	1.475031
C6	H24	1.084556
C7	H27	1.091762
C7	H26	1.090009
C7	H25	1.092155
C8	H29	1.092173
C8	H30	1.092085
C8	H28	1.088289
C9	C11	1.335822
C9	H31	1.086348
C11	C13	1.498057
C11	C14	1.497851
C12	C15	1.521316
C12	H32	1.092507
C12	C16	1.510674
C13	H34	1.093101
C13	H35	1.089477
C13	H33	1.094120
C14	H36	1.093427
C14	H37	1.090056
C14	H38	1.093389
C15	H40	1.090211
C15	H39	1.093069
C15	C18	1.509825
C16	C17	1.342895
C16	C19	1.482607
C17	C18	1.468730
C17	C20	1.495322
C19	H41	1.088108
C19	H42	1.092370
C19	H43	1.092154
C20	H44	1.092497
C20	H45	1.092393
C20	C21	1.501579
C21	H46	1.086483
C21	C22	1.326778
C22	H48	1.084021
C22	H47	1.082793

Solvation input


CPCM Dielectric	-0.03052038Eh
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	-965.42576983	Eh
Nuclear Repulsion	1814.21075286	Eh
Electronic Energy	-2779.63652269	Eh
One Electron Energy	-4914.27878038	Eh
Two Electron Energy	2134.64225769	Eh
Potential Energy	-1926.40983590	Eh
Kinetic Energy	960.98406606	Eh
Virial Ratio	2.00462204
Dispersion correction	-0.023944054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.36616	-13.92743	1.43872
y	-5.61767	4.41844	-1.19923
z	-1.57880	1.64051	0.06170
μ [Debye]			4.76333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42576983	Eh
Final Single Point Energy	-965.44971389
CPCM Dielectric	-0.03052038	Eh
Nuclear Repulsion	1814.21075286	Eh
Dispersion correction	-0.023944054	Eh

Report data

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