Bioallethrin_S_CONF69_octanol

Title:	Bioallethrin_S_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454223
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_CONF69_octanol
O	-0.443810	-0.296534	-1.733324
O	-0.238138	-0.306936	0.493960
O	-4.030732	-2.504762	0.386580
C	2.400712	1.267625	-0.268911
C	2.719362	-0.126949	0.176413
C	1.676096	0.082841	-0.892701
C	1.685610	2.192025	0.683877
C	3.380397	1.980327	-1.167373
C	3.993748	-0.797767	-0.183321
C	0.256784	-0.191642	-0.601466
C	5.060209	-0.895152	0.614753
C	-1.845008	-0.569971	-1.676774
C	6.300779	-1.608753	0.170028
C	5.119104	-0.315702	1.995078
C	-2.234900	-1.946100	-1.146384
C	-2.635208	0.409368	-0.848594
C	-3.539914	-0.211462	-0.075828
C	-3.372165	-1.663263	-0.189284
C	-2.411980	1.871040	-0.968257
C	-4.528888	0.426790	0.848283
C	-3.857923	0.890160	2.108443
C	-3.805963	2.152510	2.514474
H	2.312528	-0.383548	1.150564
H	1.973641	-0.143034	-1.911555
H	1.049604	1.668907	1.395092
H	2.417899	2.760205	1.261539
H	1.067583	2.912797	0.143947
H	4.175642	2.437227	-0.574580
H	3.850772	1.313554	-1.888736
H	2.885092	2.776751	-1.725434
H	4.050921	-1.238728	-1.174758
H	-2.151913	-0.462983	-2.719628
H	6.202332	-2.018269	-0.835473
H	7.163943	-0.937709	0.177854
H	6.545317	-2.432395	0.846121
H	5.967591	0.367525	2.087347
H	4.221469	0.235229	2.272523
H	5.275149	-1.100183	2.740759
H	-1.422789	-2.445970	-0.617005
H	-2.563489	-2.621621	-1.936251
H	-1.701780	2.209861	-0.208398
H	-3.333336	2.433670	-0.815822
H	-1.999731	2.141062	-1.940966
H	-5.019286	1.270252	0.356941
H	-5.310645	-0.298198	1.092162
H	-3.377086	0.116794	2.701174
H	-3.296539	2.429689	3.429086
H	-4.269392	2.956070	1.952672

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	1.335267
O1	C12	1.428748
O2	C10	1.207559
O3	C18	1.213858
C4	C5	1.498228
C4	C7	1.507876
C4	C8	1.508297
C4	C6	1.522464
C5	C6	1.508450
C5	C9	1.484407
C5	H23	1.086429
C6	H24	1.085180
C6	C10	1.474654
C7	H25	1.088110
C7	H26	1.092140
C7	H27	1.092243
C8	H28	1.092051
C8	H29	1.089130
C8	H30	1.091353
C9	H31	1.086583
C9	C11	1.335569
C11	C14	1.498175
C11	C13	1.498673
C12	C15	1.525471
C12	H32	1.092329
C12	C16	1.506454
C13	H34	1.093350
C13	H33	1.090150
C13	H35	1.093292
C14	H38	1.093527
C14	H36	1.093272
C14	H37	1.089151
C15	H40	1.090041
C15	H39	1.090705
C15	C18	1.513079
C16	C19	1.483454
C16	C17	1.342047
C17	C18	1.465857
C17	C20	1.496468
C19	H41	1.093878
C19	H43	1.090424
C19	H42	1.090269
C20	H44	1.092399
C20	C21	1.500969
C20	H45	1.093722
C21	H46	1.086568
C21	C22	1.327060
C22	H47	1.082985
C22	H48	1.084480

Solvation input


CPCM Dielectric	-0.03016415Eh
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	-965.42563280	Eh
Nuclear Repulsion	1825.45884603	Eh
Electronic Energy	-2790.88447883	Eh
One Electron Energy	-4937.65584626	Eh
Two Electron Energy	2146.77136743	Eh
Potential Energy	-1926.42223647	Eh
Kinetic Energy	960.99660367	Eh
Virial Ratio	2.00460879
Dispersion correction	-0.024168903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.96310	-21.28725	1.67585
y	13.06189	-11.23007	1.83182
z	4.53525	-6.17320	-1.63796
μ [Debye]			7.56027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4256328	Eh
Final Single Point Energy	-965.4498017
CPCM Dielectric	-0.03016415	Eh
Nuclear Repulsion	1825.45884603	Eh
Dispersion correction	-0.024168903	Eh

Report data

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