Allethrin_RS_CONF19_octanol

Title:	Allethrin_RS_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453722
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF19_octanol
O	0.330813	1.023824	0.314610
O	0.938855	1.799170	2.320183
O	-3.326421	0.478320	-2.107907
C	3.435696	1.347451	-0.151385
C	3.014321	-0.083685	-0.200445
C	2.582083	0.782857	0.974068
C	2.849971	2.343257	-1.121832
C	4.867124	1.654730	0.217295
C	2.116240	-0.611251	-1.261529
C	1.215687	1.254886	1.275344
C	1.303263	-1.661864	-1.137581
C	-1.034405	1.435447	0.472965
C	1.124611	-2.417381	0.142008
C	0.477828	-2.150044	-2.289333
C	-1.619827	1.716111	-0.904418
C	-1.847589	0.280670	1.013747
C	-2.759409	-0.148117	0.126761
C	-2.665414	0.644178	-1.105494
C	-1.598882	-0.268491	2.368508
C	-3.712698	-1.292986	0.276465
C	-3.022968	-2.597359	0.005595
C	-2.863293	-3.566355	0.898698
H	3.786591	-0.787435	0.102891
H	3.129031	0.612046	1.894974
H	1.832345	2.115428	-1.430787
H	2.847256	3.344764	-0.687343
H	3.461042	2.384085	-2.025452
H	5.272481	0.923097	0.917433
H	5.502985	1.650360	-0.670574
H	4.951797	2.640239	0.680149
H	2.174328	-0.120069	-2.229127
H	-1.090539	2.302372	1.133747
H	1.665143	-1.979061	0.979300
H	1.465164	-3.451137	0.032787
H	0.066833	-2.474550	0.413853
H	0.687147	-1.602414	-3.208508
H	-0.590056	-2.048564	-2.075101
H	0.652165	-3.212119	-2.481676
H	-0.870882	1.684270	-1.697926
H	-2.095519	2.698278	-0.950233
H	-0.647735	-0.804874	2.405718
H	-1.540817	0.530170	3.107878
H	-2.375273	-0.965289	2.675422
H	-4.540553	-1.161939	-0.425890
H	-4.144381	-1.300300	1.279267
H	-2.618008	-2.721541	-0.994935
H	-2.341639	-4.482034	0.649340
H	-3.250180	-3.486034	1.908363

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	1.434688
O1	C10	1.326424
O2	C10	1.210194
O3	C18	1.212135
C4	C6	1.521205
C4	C8	1.509745
C4	C7	1.508798
C4	C5	1.492687
C5	C6	1.522237
C5	H23	1.087970
C5	C9	1.486867
C6	C10	1.476691
C6	H24	1.084618
C7	H27	1.091606
C7	H26	1.091698
C7	H25	1.087622
C8	H30	1.092077
C8	H28	1.090777
C8	H29	1.092085
C9	C11	1.334197
C9	H31	1.086683
C11	C14	1.498731
C11	C13	1.496687
C12	H32	1.091487
C12	C16	1.512357
C12	C15	1.522720
C13	H33	1.088741
C13	H34	1.093872
C13	H35	1.093646
C14	H36	1.090227
C14	H38	1.093340
C14	H37	1.093878
C15	H40	1.092261
C15	H39	1.091599
C15	C18	1.510869
C16	C19	1.482839
C16	C17	1.342393
C17	C18	1.467998
C17	C20	1.497296
C19	H42	1.089908
C19	H41	1.092599
C19	H43	1.087431
C20	H44	1.093535
C20	C21	1.500162
C20	H45	1.091795
C21	H46	1.086496
C21	C22	1.327434
C22	H47	1.082945
C22	H48	1.084231

Solvation input


CPCM Dielectric	-0.02882769Eh
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	-965.42076041	Eh
Nuclear Repulsion	1926.87295282	Eh
Electronic Energy	-2892.29371323	Eh
One Electron Energy	-5139.84105096	Eh
Two Electron Energy	2247.54733773	Eh
Potential Energy	-1926.41494481	Eh
Kinetic Energy	960.99418440	Eh
Virial Ratio	2.00460625
Dispersion correction	-0.028768902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.57807	-9.55801	1.02006
y	-9.30020	8.96162	-0.33858
z	-0.88125	1.52081	0.63956
μ [Debye]			3.17896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42076041	Eh
Final Single Point Energy	-965.44952931
CPCM Dielectric	-0.02882769	Eh
Nuclear Repulsion	1926.87295282	Eh
Dispersion correction	-0.028768902	Eh

Report data

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