Bioallethrin_S_CONF218_octanol

Title:	Bioallethrin_S_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454185
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_CONF218_octanol
O	-0.402220	-0.116332	-1.457587
O	0.043877	-0.364662	0.719485
O	-4.134144	-2.249951	0.580785
C	2.623524	1.226406	-0.209714
C	2.954451	-0.199868	0.111881
C	1.813345	0.095149	-0.828339
C	2.033760	2.096800	0.871933
C	3.517916	1.983200	-1.159654
C	4.174757	-0.866594	-0.406966
C	0.422376	-0.158781	-0.408655
C	5.293923	-1.062896	0.295748
C	-1.805693	-0.286684	-1.264213
C	6.476096	-1.765138	-0.299729
C	5.476097	-0.606773	1.710857
C	-2.268204	-1.684061	-0.866748
C	-2.415823	0.633803	-0.239387
C	-3.321058	-0.005701	0.516934
C	-3.358600	-1.422401	0.148484
C	-2.069627	2.077558	-0.191290
C	-4.218427	0.577213	1.553104
C	-5.553586	1.031184	1.037943
C	-5.958145	1.020647	-0.225843
H	2.641778	-0.511014	1.104556
H	1.999112	-0.065413	-1.885354
H	2.837443	2.610373	1.404091
H	1.382177	2.864774	0.449056
H	1.463622	1.538169	1.611501
H	2.976269	2.808607	-1.626102
H	4.369513	2.407332	-0.622878
H	3.913375	1.354518	-1.957190
H	4.143373	-1.217394	-1.434803
H	-2.216657	-0.022101	-2.241901
H	7.359080	-1.120237	-0.293759
H	6.740404	-2.652673	0.281648
H	6.296239	-2.079578	-1.327964
H	6.342084	0.055988	1.789647
H	4.615826	-0.070424	2.108354
H	5.678293	-1.454321	2.371402
H	-1.475455	-2.269377	-0.395928
H	-2.643419	-2.266832	-1.708132
H	-1.632547	2.423240	-1.127296
H	-1.340270	2.270236	0.599022
H	-2.945277	2.689854	0.023184
H	-4.386168	-0.155704	2.348389
H	-3.729076	1.422945	2.045411
H	-6.230134	1.402749	1.802032
H	-6.944742	1.375632	-0.495258
H	-5.335288	0.663529	-1.037678

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	1.426937
O1	C10	1.334923
O2	C10	1.207621
O3	C18	1.213751
C4	C7	1.508432
C4	C6	1.522770
C4	C8	1.508330
C4	C5	1.499064
C5	H23	1.086269
C5	C9	1.484208
C5	C6	1.507704
C6	H24	1.085159
C6	C10	1.474927
C7	H26	1.092323
C7	H27	1.088158
C7	H25	1.092179
C8	H29	1.092352
C8	H28	1.091903
C8	H30	1.089813
C9	H31	1.086506
C9	C11	1.335992
C11	C14	1.497922
C11	C13	1.498422
C12	C15	1.524650
C12	H32	1.093055
C12	C16	1.506593
C13	H35	1.090178
C13	H33	1.093432
C13	H34	1.093424
C14	H37	1.088917
C14	H38	1.093408
C14	H36	1.093341
C15	H39	1.092116
C15	H40	1.090108
C15	C18	1.512655
C16	C19	1.485461
C16	C17	1.341804
C17	C20	1.489533
C17	C18	1.464310
C19	H43	1.089802
C19	H42	1.092556
C19	H41	1.089331
C20	H45	1.094118
C20	C21	1.501376
C20	H44	1.094433
C21	H46	1.086098
C21	C22	1.327002
C22	H48	1.083771
C22	H47	1.082577

Solvation input


CPCM Dielectric	-0.03137556Eh
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	-965.42525411	Eh
Nuclear Repulsion	1812.52472910	Eh
Electronic Energy	-2777.94998321	Eh
One Electron Energy	-4911.58965357	Eh
Two Electron Energy	2133.63967035	Eh
Potential Energy	-1926.42466325	Eh
Kinetic Energy	960.99940914	Eh
Virial Ratio	2.00460546
Dispersion correction	-0.024190588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.49499	-20.58508	1.90991
y	11.16930	-9.12980	2.03950
z	1.58745	-2.74913	-1.16168
μ [Debye]			7.69153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42525411	Eh
Final Single Point Energy	-965.4494447
CPCM Dielectric	-0.03137556	Eh
Nuclear Repulsion	1812.5247291	Eh
Dispersion correction	-0.024190588	Eh

Report data

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