Allethrin_RR_CONF149_octanol

Title:	Allethrin_RR_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453515
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_CONF149_octanol
O	0.030503	-0.029663	-1.030792
O	0.686907	-1.220245	-2.798838
O	-4.026644	-1.923829	-0.008079
C	2.739980	-1.379669	-0.015498
C	2.686313	0.121386	0.067790
C	2.321295	-0.559016	-1.223060
C	4.082026	-2.061095	-0.103285
C	1.712716	-2.176413	0.749155
C	3.919032	0.944906	0.134199
C	0.950190	-0.642138	-1.770496
C	4.424525	1.477450	1.249916
C	-1.330471	-0.097410	-1.469859
C	5.668423	2.312204	1.219477
C	3.815743	1.296055	2.606703
C	-1.994369	-1.440907	-1.214351
C	-2.107654	0.890709	-0.645175
C	-3.174495	0.327287	-0.037994
C	-3.195965	-1.114594	-0.357847
C	-1.665510	2.305616	-0.609383
C	-4.143941	1.028064	0.789472
C	-5.185267	0.500516	1.441561
C	-6.121951	1.304460	2.274233
H	1.848956	0.499754	0.645701
H	3.063381	-0.527066	-2.015168
H	3.981169	-3.056077	-0.541814
H	4.796616	-1.504783	-0.709301
H	4.516685	-2.181577	0.891625
H	0.777769	-1.637922	0.899254
H	1.484120	-3.116619	0.242114
H	2.100667	-2.425982	1.739058
H	4.442470	1.119934	-0.801756
H	-1.380317	0.186877	-2.525455
H	5.478531	3.315877	1.609816
H	6.447866	1.879217	1.852214
H	6.071724	2.415353	0.211980
H	2.945062	0.642143	2.608062
H	4.546961	0.871889	3.299942
H	3.514192	2.257377	3.031615
H	-1.342105	-2.130144	-0.672443
H	-2.306075	-1.944619	-2.129891
H	-1.432549	2.658249	-1.616209
H	-0.749529	2.409387	-0.022448
H	-2.407844	2.974624	-0.180462
H	-3.987507	2.098815	0.883280
H	-5.387385	-0.561647	1.387907
H	-6.128256	0.948525	3.307489
H	-5.863745	2.363663	2.281561
H	-7.148601	1.206628	1.912565

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	1.329704
O1	C12	1.431649
O2	C10	1.208724
O3	C18	1.211291
C4	C5	1.504321
C4	C8	1.508233
C4	C6	1.518873
C4	C7	1.507692
C5	H23	1.085500
C5	C6	1.504154
C5	C9	1.483978
C6	C10	1.478690
C6	H24	1.085886
C7	H25	1.092002
C7	H26	1.089668
C7	H27	1.092378
C8	H30	1.092107
C8	H29	1.092398
C8	H28	1.089325
C9	H31	1.086570
C9	C11	1.335646
C11	C13	1.498340
C11	C14	1.498129
C12	C15	1.520207
C12	H32	1.094343
C12	C16	1.503495
C13	H33	1.093519
C13	H35	1.090111
C13	H34	1.093328
C14	H37	1.093241
C14	H38	1.093446
C14	H36	1.088893
C15	H39	1.092776
C15	H40	1.090459
C15	C18	1.511262
C16	C19	1.482813
C16	C17	1.350653
C17	C18	1.477088
C17	C20	1.454515
C19	H41	1.091934
C19	H42	1.092832
C19	H43	1.087476
C20	C21	1.337119
C20	H44	1.086176
C21	C22	1.488975
C21	H45	1.082553
C22	H47	1.090245
C22	H48	1.092879
C22	H46	1.092862

Solvation input


CPCM Dielectric	-0.02867060Eh
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	-965.43467630	Eh
Nuclear Repulsion	1794.86073922	Eh
Electronic Energy	-2760.29541552	Eh
One Electron Energy	-4875.83671883	Eh
Two Electron Energy	2115.54130331	Eh
Potential Energy	-1926.43668889	Eh
Kinetic Energy	961.00201259	Eh
Virial Ratio	2.00461254
Dispersion correction	-0.022462906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24893	-14.95370	1.29523
y	8.61464	-6.67352	1.94112
z	15.26564	-14.27170	0.99395
μ [Debye]			6.44709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4346763	Eh
Final Single Point Energy	-965.4571392
CPCM Dielectric	-0.0286706	Eh
Nuclear Repulsion	1794.86073922	Eh
Dispersion correction	-0.022462906	Eh

Report data

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