Allethrin_CONF185_octanol

Title:	Allethrin_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453316
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_CONF185_octanol
O	0.310435	-0.375998	0.528356
O	-1.009331	0.491706	2.105811
O	3.622646	2.772550	0.071292
C	-3.030381	-1.618553	0.850165
C	-3.388690	-0.224137	0.466542
C	-1.965580	-0.701353	0.261811
C	-2.994903	-1.987896	2.312374
C	-3.451729	-2.759550	-0.043653
C	-4.245612	0.093256	-0.706063
C	-0.880754	-0.130622	1.077498
C	-4.094717	1.162322	-1.492126
C	1.467516	0.145034	1.188484
C	-5.020477	1.426535	-2.639618
C	-3.005903	2.174044	-1.307946
C	1.673764	1.639806	0.971094
C	2.664830	-0.514022	0.557800
C	3.559914	0.384433	0.119646
C	3.045218	1.741435	0.342923
C	2.758421	-1.992101	0.496695
C	4.871884	0.118723	-0.548707
C	4.684402	-0.210227	-2.000438
C	5.071564	-1.344549	-2.570495
H	-3.497161	0.453520	1.310777
H	-1.678751	-0.939372	-0.756473
H	-2.762621	-1.145556	2.961089
H	-3.970580	-2.372227	2.617180
H	-2.260694	-2.773282	2.503528
H	-2.785583	-3.614520	0.086998
H	-4.462838	-3.090981	0.202881
H	-3.438344	-2.491094	-1.100168
H	-5.070095	-0.585039	-0.908317
H	1.424948	-0.109652	2.251631
H	-5.526700	2.388398	-2.521636
H	-4.470300	1.482556	-3.582774
H	-5.784669	0.655737	-2.740459
H	-2.336619	2.183849	-2.172816
H	-3.424709	3.181059	-1.233938
H	-2.400115	2.001650	-0.419925
H	1.629479	2.217614	1.894803
H	0.930826	2.061183	0.289204
H	2.435583	-2.442720	1.437130
H	3.769025	-2.332547	0.278317
H	2.102243	-2.386495	-0.283036
H	5.503842	1.006470	-0.454167
H	5.396744	-0.697780	-0.047968
H	4.188407	0.547273	-2.600681
H	4.907633	-1.530968	-3.624401
H	5.565326	-2.129065	-2.007979

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	1.334428
O1	C12	1.430412
O2	C10	1.208822
O3	C18	1.212602
C4	C5	1.489949
C4	C6	1.523554
C4	C7	1.508552
C4	C8	1.509410
C5	H23	1.087988
C5	C9	1.486626
C5	C6	1.514890
C6	H24	1.084355
C6	C10	1.472388
C7	H25	1.088266
C7	H27	1.091986
C7	H26	1.092045
C8	H30	1.090171
C8	H29	1.092230
C8	H28	1.091693
C9	C11	1.335502
C9	H31	1.086629
C11	C14	1.497671
C11	C13	1.497858
C12	H32	1.094056
C12	C15	1.524513
C12	C16	1.505217
C13	H34	1.093333
C13	H33	1.093326
C13	H35	1.090086
C14	H37	1.093140
C14	H38	1.088706
C14	H36	1.093635
C15	H40	1.092927
C15	H39	1.090441
C15	C18	1.511891
C16	C19	1.482299
C16	C17	1.341781
C17	C20	1.496183
C17	C18	1.468407
C19	H42	1.088537
C19	H41	1.091650
C19	H43	1.092747
C20	H44	1.093802
C20	H45	1.092197
C20	C21	1.500293
C21	C22	1.327232
C21	H46	1.086328
C22	H47	1.082748
C22	H48	1.084293

Solvation input


CPCM Dielectric	-0.02824765Eh
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	-965.42932811	Eh
Nuclear Repulsion	1799.33805079	Eh
Electronic Energy	-2764.76737890	Eh
One Electron Energy	-4884.81622736	Eh
Two Electron Energy	2120.04884846	Eh
Potential Energy	-1926.42214975	Eh
Kinetic Energy	960.99282164	Eh
Virial Ratio	2.00461659
Dispersion correction	-0.022787414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24361	14.47582	-0.76779
y	-10.13335	7.91042	-2.22293
z	-8.25805	7.83363	-0.42443
μ [Debye]			6.07433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42932811	Eh
Final Single Point Energy	-965.45211552
CPCM Dielectric	-0.02824765	Eh
Nuclear Repulsion	1799.33805079	Eh
Dispersion correction	-0.022787414	Eh

Report data

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