Allethrin_RR_CONF114_octanol

Title:	Allethrin_RR_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453505
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_RR_CONF114_octanol
O	-0.078526	-0.164269	-0.119064
O	0.959811	0.654804	-1.929963
O	-3.758712	-2.885653	0.047554
C	2.851638	1.884552	0.266105
C	3.496946	0.692984	-0.355777
C	2.085768	0.572020	0.180427
C	3.263033	2.293355	1.659456
C	2.456990	3.052760	-0.604729
C	4.603031	-0.043989	0.310633
C	0.964422	0.380169	-0.753535
C	4.718223	-1.372941	0.376585
C	-1.270198	-0.482392	-0.840521
C	5.875317	-2.021534	1.073349
C	3.725044	-2.325292	-0.216332
C	-1.637279	-1.946837	-0.652439
C	-2.425614	0.295968	-0.262685
C	-3.449795	-0.513131	0.074577
C	-3.057187	-1.916166	-0.144595
C	-2.347685	1.772870	-0.165298
C	-4.768360	-0.188219	0.603316
C	-5.497825	0.879019	0.271884
C	-6.844370	1.184151	0.829583
H	3.551608	0.729140	-1.441757
H	1.975749	0.046866	1.122520
H	3.489943	1.438854	2.297440
H	4.150160	2.929778	1.628196
H	2.467647	2.863572	2.143612
H	2.312881	2.781523	-1.647891
H	1.536013	3.517141	-0.246644
H	3.238788	3.813511	-0.573039
H	5.384107	0.563749	0.760203
H	-1.145684	-0.228568	-1.895473
H	6.556132	-1.291782	1.511942
H	5.528295	-2.681856	1.872910
H	6.448832	-2.647673	0.384856
H	2.951574	-1.836529	-0.805323
H	4.228579	-3.045140	-0.866683
H	3.233781	-2.911398	0.565425
H	-0.995815	-2.426603	0.090577
H	-1.565309	-2.531321	-1.570305
H	-1.353059	2.100364	0.140912
H	-3.073431	2.175362	0.539482
H	-2.541980	2.229987	-1.139259
H	-5.184703	-0.908170	1.303056
H	-5.118510	1.578709	-0.466646
H	-7.177644	0.423682	1.535651
H	-6.843848	2.148541	1.343350
H	-7.588755	1.261344	0.033946

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	1.336677
O1	C12	1.428910
O2	C10	1.208068
O3	C18	1.212008
C4	C6	1.522051
C4	C7	1.509236
C4	C8	1.509572
C4	C5	1.490971
C5	C6	1.514454
C5	H23	1.087956
C5	C9	1.486827
C6	H24	1.084173
C6	C10	1.471906
C7	H26	1.092248
C7	H25	1.090268
C7	H27	1.091876
C8	H29	1.091821
C8	H30	1.091309
C8	H28	1.087439
C9	H31	1.086986
C9	C11	1.335564
C11	C14	1.498308
C11	C13	1.498339
C12	H32	1.092179
C12	C16	1.508219
C12	C15	1.521421
C13	H35	1.093157
C13	H34	1.093502
C13	H33	1.090143
C14	H37	1.093016
C14	H36	1.088143
C14	H38	1.093619
C15	H40	1.090541
C15	C18	1.508305
C15	H39	1.092577
C16	C17	1.348085
C16	C19	1.482159
C17	C20	1.457308
C17	C18	1.473324
C19	H41	1.091008
C19	H43	1.093301
C19	H42	1.088771
C20	H44	1.086879
C20	C21	1.334527
C21	C22	1.489066
C21	H45	1.085759
C22	H47	1.092705
C22	H46	1.089916
C22	H48	1.092294

Solvation input


CPCM Dielectric	-0.02792730Eh
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	-965.43476278	Eh
Nuclear Repulsion	1782.39294951	Eh
Electronic Energy	-2747.82771229	Eh
One Electron Energy	-4850.97848992	Eh
Two Electron Energy	2103.15077764	Eh
Potential Energy	-1926.44128935	Eh
Kinetic Energy	961.00652657	Eh
Virial Ratio	2.00460791
Dispersion correction	-0.022184673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40886	-12.51175	0.89711
y	9.57535	-7.94887	1.62648
z	6.62893	-5.98176	0.64716
μ [Debye]			4.99970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43476278	Eh
Final Single Point Energy	-965.45694745
CPCM Dielectric	-0.0279273	Eh
Nuclear Repulsion	1782.39294951	Eh
Dispersion correction	-0.022184673	Eh

Report data

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