Allethrin_CONF317_octanol

Title:	Allethrin_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453359
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_CONF317_octanol
O	0.031625	-0.195197	0.710022
O	-0.371168	-0.441477	2.890321
O	4.189249	1.863508	0.646320
C	-2.749165	1.312741	0.998721
C	-2.730186	0.154058	0.040971
C	-2.200041	-0.029578	1.445382
C	-1.806670	2.462371	0.736916
C	-4.051298	1.746699	1.625458
C	-3.945072	-0.579663	-0.366859
C	-0.772748	-0.238034	1.768579
C	-4.275458	-0.929532	-1.614361
C	1.431739	-0.388160	0.919024
C	-5.513362	-1.731309	-1.884785
C	-3.468954	-0.598358	-2.834614
C	2.152721	0.833208	1.475681
C	2.055573	-0.634030	-0.428956
C	3.107141	0.170116	-0.646015
C	3.285623	1.068075	0.501899
C	1.542990	-1.713187	-1.306599
C	4.044256	0.161827	-1.803430
C	5.173334	-0.820037	-1.674821
C	5.350596	-1.698430	-0.695822
H	-1.966498	0.237060	-0.723289
H	-2.844853	-0.561298	2.137746
H	-0.902523	2.164810	0.207878
H	-2.302879	3.217510	0.123769
H	-1.507616	2.944411	1.670475
H	-3.865208	2.323458	2.533685
H	-4.612034	2.385125	0.939261
H	-4.693012	0.909410	1.897526
H	-4.613166	-0.882684	0.434582
H	1.583558	-1.266917	1.553186
H	-6.200947	-1.190767	-2.540716
H	-5.268994	-2.664983	-2.399549
H	-6.049410	-1.985060	-0.970123
H	-4.116013	-0.217813	-3.628552
H	-2.694312	0.146731	-2.662407
H	-2.984580	-1.493218	-3.236289
H	2.529697	0.689895	2.488274
H	1.504492	1.713605	1.489796
H	1.507703	-2.659860	-0.762366
H	2.159075	-1.853178	-2.192406
H	0.522086	-1.504146	-1.633619
H	3.503893	-0.050029	-2.730938
H	4.466889	1.161429	-1.942360
H	5.896473	-0.784353	-2.484196
H	6.201071	-2.368235	-0.701288
H	4.670431	-1.789655	0.142781

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	1.330186
O1	C12	1.428718
O2	C10	1.208702
O3	C18	1.212481
C4	C8	1.508864
C4	C5	1.503393
C4	C7	1.509466
C4	C6	1.517519
C5	H23	1.083606
C5	C9	1.476692
C5	C6	1.512331
C6	C10	1.478200
C6	H24	1.085300
C7	H25	1.088993
C7	H26	1.091974
C7	H27	1.092396
C8	H29	1.092190
C8	H28	1.091859
C8	H30	1.089436
C9	C11	1.337096
C9	H31	1.086499
C11	C13	1.499461
C11	C14	1.499714
C12	C15	1.523621
C12	C16	1.505547
C12	H32	1.094269
C13	H33	1.093254
C13	H34	1.093821
C13	H35	1.090112
C14	H37	1.088523
C14	H36	1.092629
C14	H38	1.093954
C15	H40	1.093389
C15	H39	1.089951
C15	C18	1.512244
C16	C19	1.482423
C16	C17	1.341477
C17	C18	1.468296
C17	C20	1.489249
C19	H41	1.092531
C19	H42	1.088031
C19	H43	1.092193
C20	H44	1.094142
C20	H45	1.094132
C20	C21	1.501804
C21	H46	1.085952
C21	C22	1.327191
C22	H48	1.083606
C22	H47	1.082579

Solvation input


CPCM Dielectric	-0.03206489Eh
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	-965.42812807	Eh
Nuclear Repulsion	1815.44258491	Eh
Electronic Energy	-2780.87071298	Eh
One Electron Energy	-4916.61019424	Eh
Two Electron Energy	2135.73948125	Eh
Potential Energy	-1926.41885330	Eh
Kinetic Energy	960.99072522	Eh
Virial Ratio	2.00461753
Dispersion correction	-0.023508248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.85039	17.09683	-1.75357
y	-3.05408	2.01642	-1.03766
z	-12.92203	11.01465	-1.90738
μ [Debye]			7.09422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42812807	Eh
Final Single Point Energy	-965.45163632
CPCM Dielectric	-0.03206489	Eh
Nuclear Repulsion	1815.44258491	Eh
Dispersion correction	-0.023508248	Eh

Report data

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