Bioallethrin_CONF45_octanol

Title:	Bioallethrin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453996
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_CONF45_octanol
O	-0.549854	0.150738	0.888903
O	0.539637	-1.805734	0.995309
O	-5.032307	1.110973	1.294265
C	2.928831	0.149952	1.699184
C	3.065464	-0.364991	0.297565
C	1.751926	0.244128	0.742568
C	3.577677	1.461219	2.071323
C	2.919580	-0.846494	2.831508
C	3.863900	0.335163	-0.730343
C	0.553275	-0.602772	0.888865
C	4.856722	-0.187517	-1.456902
C	-1.837383	-0.463282	1.006628
C	5.349556	-1.597993	-1.341735
C	5.569510	0.639491	-2.484783
C	-2.764669	0.424475	1.824518
C	-2.493536	-0.568164	-0.348445
C	-3.717576	-0.016990	-0.352020
C	-3.994449	0.579565	0.960363
C	-1.806518	-1.244199	-1.474129
C	-4.688532	0.061121	-1.487716
C	-4.400875	1.244860	-2.364002
C	-4.113246	1.171500	-3.657449
H	3.047029	-1.447483	0.224475
H	1.545095	1.246745	0.383919
H	3.111877	1.878095	2.966529
H	4.638088	1.315764	2.288441
H	3.501987	2.211022	1.284517
H	2.305154	-0.492876	3.662430
H	2.555730	-1.829021	2.538533
H	3.935512	-0.977208	3.210029
H	3.607348	1.376265	-0.904865
H	-1.737868	-1.456045	1.451217
H	4.899871	-2.157278	-0.523593
H	6.432111	-1.611968	-1.192042
H	5.162812	-2.151231	-2.266224
H	5.168804	1.651076	-2.551739
H	5.496077	0.183316	-3.475965
H	6.636841	0.713899	-2.259473
H	-2.323598	1.409974	1.993853
H	-3.015749	0.007782	2.800252
H	-1.477602	-2.244364	-1.184882
H	-2.443259	-1.332015	-2.352206
H	-0.911252	-0.691548	-1.770270
H	-5.700670	0.147465	-1.081449
H	-4.662942	-0.855992	-2.079165
H	-4.430216	2.215788	-1.877581
H	-3.910147	2.060413	-4.241354
H	-4.074138	0.224320	-4.183733

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	1.335916
O1	C12	1.431297
O2	C10	1.207739
O3	C18	1.212862
C4	C6	1.519569
C4	C7	1.509606
C4	C8	1.508359
C4	C5	1.499457
C5	H23	1.085113
C5	C9	1.477941
C5	C6	1.514739
C6	H24	1.084735
C6	C10	1.474926
C7	H27	1.089494
C7	H26	1.092140
C7	H25	1.091856
C8	H30	1.092008
C8	H28	1.092244
C8	H29	1.087925
C9	H31	1.086356
C9	C11	1.336704
C11	C13	1.498530
C11	C14	1.499516
C12	C16	1.509225
C12	H32	1.092310
C12	C15	1.522142
C13	H35	1.093447
C13	H34	1.092945
C13	H33	1.088289
C14	H37	1.093586
C14	H38	1.093388
C14	H36	1.090116
C15	H39	1.092898
C15	C18	1.511018
C15	H40	1.090289
C16	C19	1.481952
C16	C17	1.342416
C17	C20	1.496216
C17	C18	1.467953
C19	H43	1.092988
C19	H41	1.091870
C19	H42	1.088196
C20	H44	1.094044
C20	C21	1.500620
C20	H45	1.091587
C21	C22	1.327071
C21	H46	1.086355
C22	H47	1.082756
C22	H48	1.084276

Solvation input


CPCM Dielectric	-0.02824384Eh
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	-965.42977146	Eh
Nuclear Repulsion	1774.89449488	Eh
Electronic Energy	-2740.32426635	Eh
One Electron Energy	-4835.88396201	Eh
Two Electron Energy	2095.55969566	Eh
Potential Energy	-1926.41244159	Eh
Kinetic Energy	960.98267013	Eh
Virial Ratio	2.00462766
Dispersion correction	-0.021910952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.39813	-23.47950	1.91863
y	-0.22987	0.06173	-0.16814
z	-8.61728	7.90656	-0.71072
μ [Debye]			5.21814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42977146	Eh
Final Single Point Energy	-965.45168242
CPCM Dielectric	-0.02824384	Eh
Nuclear Repulsion	1774.89449488	Eh
Dispersion correction	-0.021910952	Eh

Report data

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