Bioallethrin_S_CONF243_octanol

Title:	Bioallethrin_S_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454192
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_S_CONF243_octanol
O	-0.126738	-0.190168	-1.192463
O	0.202906	0.218031	0.980954
O	-3.624193	-2.159958	1.349983
C	2.706517	1.761101	-0.197437
C	3.119396	0.483216	0.446851
C	2.004280	0.462072	-0.577938
C	1.988583	2.803770	0.623373
C	3.582039	2.354442	-1.274659
C	4.412424	-0.180688	0.136271
C	0.628141	0.163224	-0.148613
C	4.583952	-1.501777	0.047822
C	-1.501581	-0.514966	-0.993051
C	5.918311	-2.098915	-0.278152
C	3.469686	-2.485717	0.238982
C	-1.789466	-1.782887	-0.195845
C	-2.313973	0.565264	-0.325154
C	-3.171318	0.051107	0.570143
C	-2.963429	-1.396645	0.676755
C	-2.180652	1.980511	-0.747443
C	-4.237925	0.749909	1.340217
C	-5.588090	0.727367	0.682770
C	-5.866506	0.269906	-0.531576
H	2.769356	0.362479	1.470029
H	2.258344	0.080222	-1.560417
H	1.316148	3.398283	0.000845
H	1.406928	2.382340	1.440433
H	2.715519	3.489794	1.063239
H	2.996289	2.995426	-1.936291
H	4.369461	2.970525	-0.834754
H	4.061595	1.595514	-1.893066
H	5.272537	0.466170	-0.014018
H	-1.871906	-0.626195	-2.015299
H	5.852119	-2.744681	-1.158014
H	6.674412	-1.338826	-0.475109
H	6.277845	-2.729632	0.539239
H	3.152126	-2.904733	-0.720572
H	3.799345	-3.329993	0.848961
H	2.591234	-2.054534	0.717060
H	-0.953098	-2.085683	0.437122
H	-2.038285	-2.634806	-0.829288
H	-1.267737	2.424555	-0.341369
H	-3.018452	2.588913	-0.411797
H	-2.112734	2.059332	-1.833978
H	-4.329704	0.296812	2.332117
H	-3.957532	1.790399	1.528015
H	-6.392178	1.139260	1.285225
H	-6.876561	0.305850	-0.919570
H	-5.113116	-0.151804	-1.186513

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	1.335796
O1	C12	1.426693
O2	C10	1.208201
O3	C18	1.213463
C4	C7	1.508747
C4	C5	1.489485
C4	C8	1.509636
C4	C6	1.524924
C5	H23	1.088117
C5	C6	1.514636
C5	C9	1.486321
C6	H24	1.084261
C6	C10	1.472205
C7	H25	1.092317
C7	H27	1.092038
C7	H26	1.087894
C8	H29	1.092295
C8	H30	1.090125
C8	H28	1.091659
C9	C11	1.335111
C9	H31	1.086649
C11	C14	1.498756
C11	C13	1.497781
C12	C15	1.525136
C12	H32	1.092933
C12	C16	1.507635
C13	H33	1.093413
C13	H34	1.090053
C13	H35	1.093251
C14	H37	1.092498
C14	H38	1.089108
C14	H36	1.094149
C15	H40	1.090379
C15	C18	1.512879
C15	H39	1.091716
C16	C19	1.482912
C16	C17	1.341996
C17	C18	1.466482
C17	C20	1.489627
C19	H41	1.093382
C19	H43	1.091505
C19	H42	1.088448
C20	H44	1.094343
C20	H45	1.093850
C20	C21	1.501896
C21	C22	1.327186
C21	H46	1.085894
C22	H47	1.082609
C22	H48	1.083687

Solvation input


CPCM Dielectric	-0.03104994Eh
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	-965.42512055	Eh
Nuclear Repulsion	1834.34523988	Eh
Electronic Energy	-2799.77036043	Eh
One Electron Energy	-4955.23266482	Eh
Two Electron Energy	2155.46230440	Eh
Potential Energy	-1926.42110086	Eh
Kinetic Energy	960.99598031	Eh
Virial Ratio	2.00460891
Dispersion correction	-0.024518981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87941	-15.37171	1.50770
y	7.02085	-5.56984	1.45101
z	-4.79088	2.88143	-1.90944
μ [Debye]			7.20032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42512055	Eh
Final Single Point Energy	-965.44963953
CPCM Dielectric	-0.03104994	Eh
Nuclear Repulsion	1834.34523988	Eh
Dispersion correction	-0.024518981	Eh

Report data

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