Bioallethrin_CONF151_octanol

Title:	Bioallethrin_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453942
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_CONF151_octanol
O	-0.561412	0.057189	1.019705
O	0.461301	-1.935485	0.998911
O	-5.019606	1.145431	1.000804
C	2.954581	-0.272337	1.898897
C	3.014504	-0.497683	0.422297
C	1.748657	0.081792	1.046506
C	3.675761	0.904628	2.513382
C	2.933171	-1.476121	2.809438
C	3.833834	0.322073	-0.488968
C	0.518767	-0.728721	1.025980
C	4.279153	-0.042926	-1.696319
C	-1.863797	-0.532029	0.939900
C	3.988117	-1.355531	-2.358527
C	5.146514	0.876520	-2.502493
C	-2.861633	0.306515	1.725195
C	-2.364768	-0.501971	-0.483483
C	-3.564394	0.092358	-0.576719
C	-3.971711	0.593285	0.741364
C	-1.568459	-1.091209	-1.586507
C	-4.389393	0.306763	-1.797868
C	-4.015913	1.529086	-2.586930
C	-2.997409	2.345349	-2.345909
H	2.906925	-1.539015	0.139077
H	1.588506	1.144719	0.904981
H	3.266633	1.121068	3.502159
H	4.737999	0.684408	2.637756
H	3.591123	1.817138	1.924322
H	2.342751	-1.281117	3.707213
H	2.538429	-2.370312	2.333289
H	3.951451	-1.702548	3.132214
H	4.105962	1.311611	-0.134510
H	-1.829210	-1.560700	1.305286
H	3.636829	-1.194791	-3.380249
H	3.236786	-1.953675	-1.847573
H	4.894868	-1.960220	-2.439414
H	4.670298	1.134744	-3.452340
H	6.096290	0.397286	-2.755521
H	5.370032	1.803963	-1.974903
H	-2.420344	1.251316	2.051566
H	-3.243885	-0.197808	2.613316
H	-0.635840	-0.538965	-1.727675
H	-1.293343	-2.123877	-1.363449
H	-2.104816	-1.074786	-2.533516
H	-5.444598	0.381926	-1.518356
H	-4.330905	-0.564102	-2.458006
H	-4.661595	1.732516	-3.435948
H	-2.812246	3.200360	-2.983519
H	-2.315549	2.205705	-1.515480

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	C12	1.431696
O1	C10	1.335845
O2	C10	1.208435
O3	C18	1.212542
C4	C5	1.494898
C4	C8	1.509516
C4	C6	1.518628
C4	C7	1.510940
C5	H23	1.084509
C5	C6	1.525712
C5	C9	1.474349
C6	H24	1.084201
C6	C10	1.473086
C7	H27	1.089417
C7	H26	1.091932
C7	H25	1.091747
C8	H30	1.091947
C8	H28	1.092072
C8	H29	1.087252
C9	C11	1.337621
C9	H31	1.085762
C11	C14	1.499204
C11	C13	1.498717
C12	H32	1.092185
C12	C16	1.509270
C12	C15	1.521684
C13	H33	1.092317
C13	H35	1.092881
C13	H34	1.087818
C14	H38	1.090166
C14	H37	1.093509
C14	H36	1.093467
C15	H39	1.092659
C15	C18	1.510773
C15	H40	1.090512
C16	C17	1.342022
C16	C19	1.482556
C17	C18	1.467712
C17	C20	1.489227
C19	H41	1.093014
C19	H42	1.091717
C19	H43	1.088474
C20	H44	1.094182
C20	C21	1.502058
C20	H45	1.094353
C21	C22	1.327301
C21	H46	1.085873
C22	H47	1.082532
C22	H48	1.083534

Solvation input


CPCM Dielectric	-0.02876826Eh
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	-965.42943484	Eh
Nuclear Repulsion	1802.13594912	Eh
Electronic Energy	-2767.56538396	Eh
One Electron Energy	-4890.41977217	Eh
Two Electron Energy	2122.85438821	Eh
Potential Energy	-1926.42257910	Eh
Kinetic Energy	960.99314426	Eh
Virial Ratio	2.00461636
Dispersion correction	-0.022583781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.31983	-22.46772	1.85211
y	0.20905	-0.48788	-0.27883
z	-8.59652	7.78941	-0.80711
μ [Debye]			5.18394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42943484	Eh
Final Single Point Energy	-965.45201862
CPCM Dielectric	-0.02876826	Eh
Nuclear Repulsion	1802.13594912	Eh
Dispersion correction	-0.022583781	Eh

Report data

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