Bioallethrin_CONF147_octanol

Title:	Bioallethrin_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453940
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_CONF147_octanol
O	-0.445303	-0.012818	0.813350
O	0.559319	-1.779110	-0.133016
O	-4.951179	0.757975	1.489560
C	2.958381	-0.741846	1.647783
C	3.182527	-0.388565	0.208330
C	1.862371	-0.036228	0.866061
C	3.621027	0.075472	2.730579
C	2.823525	-2.199397	2.013885
C	4.080732	0.702876	-0.219588
C	0.625830	-0.724035	0.451334
C	5.024230	0.633289	-1.165032
C	-1.757222	-0.492094	0.506491
C	5.352056	-0.595445	-1.957989
C	5.849412	1.836238	-1.513482
C	-2.716007	-0.175356	1.644950
C	-2.319133	0.235049	-0.690284
C	-3.522956	0.767226	-0.427745
C	-3.889430	0.492594	0.967003
C	-1.592366	0.244020	-1.981939
C	-4.438172	1.476666	-1.364953
C	-5.319396	0.571162	-2.176393
C	-5.281624	-0.755191	-2.202724
H	3.123933	-1.238518	-0.463218
H	1.723291	1.006476	1.130552
H	4.652541	-0.250752	2.879653
H	3.639798	1.141951	2.509160
H	3.095348	-0.051703	3.679041
H	2.162740	-2.329289	2.873778
H	2.443249	-2.814695	1.201381
H	3.801708	-2.597457	2.291443
H	3.944552	1.655744	0.284160
H	-1.723423	-1.564710	0.302634
H	5.135797	-0.440876	-3.018695
H	4.813805	-1.485276	-1.637004
H	6.420305	-0.817553	-1.892928
H	5.569177	2.713660	-0.930396
H	5.745494	2.089982	-2.572104
H	6.913196	1.646661	-1.346424
H	-2.271353	0.525227	2.356432
H	-3.029740	-1.056121	2.205594
H	-0.610973	0.713383	-1.880581
H	-1.417771	-0.777676	-2.326885
H	-2.139274	0.774267	-2.758958
H	-3.866127	2.109058	-2.050835
H	-5.074115	2.168329	-0.804452
H	-6.043339	1.086983	-2.800205
H	-5.958772	-1.315169	-2.835173
H	-4.585006	-1.335033	-1.608742

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	1.430035
O1	C10	1.335744
O2	C10	1.207920
O3	C18	1.212767
C4	C5	1.499024
C4	C8	1.508864
C4	C7	1.509820
C4	C6	1.519942
C5	H23	1.084818
C5	C9	1.476865
C5	C6	1.516431
C6	H24	1.084680
C6	C10	1.474487
C7	H25	1.092093
C7	H26	1.089383
C7	H27	1.091830
C8	H30	1.091940
C8	H28	1.092211
C8	H29	1.087825
C9	H31	1.086400
C9	C11	1.337496
C11	C14	1.499810
C11	C13	1.498679
C12	H32	1.092339
C12	C15	1.521736
C12	C16	1.508891
C13	H33	1.093507
C13	H35	1.093033
C13	H34	1.088368
C14	H37	1.093556
C14	H38	1.093382
C14	H36	1.090133
C15	H40	1.090182
C15	C18	1.510858
C15	H39	1.093042
C16	C19	1.482108
C16	C17	1.342136
C17	C20	1.489726
C17	C18	1.468008
C19	H43	1.088131
C19	H41	1.092569
C19	H42	1.092398
C20	H45	1.094067
C20	H44	1.094344
C20	C21	1.501642
C21	H46	1.085959
C21	C22	1.327152
C22	H47	1.082634
C22	H48	1.083655

Solvation input


CPCM Dielectric	-0.02973616Eh
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	-965.42992300	Eh
Nuclear Repulsion	1777.91068254	Eh
Electronic Energy	-2743.34060554	Eh
One Electron Energy	-4841.95900063	Eh
Two Electron Energy	2098.61839509	Eh
Potential Energy	-1926.41247272	Eh
Kinetic Energy	960.98254972	Eh
Virial Ratio	2.00462794
Dispersion correction	-0.022242845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.44523	-22.40728	2.03795
y	0.04264	0.43625	0.47888
z	-6.36724	5.66629	-0.70094
μ [Debye]			5.61151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.429923	Eh
Final Single Point Energy	-965.45216585
CPCM Dielectric	-0.02973616	Eh
Nuclear Repulsion	1777.91068254	Eh
Dispersion correction	-0.022242845	Eh

Report data

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