Allethrin_RS_CONF155_octanol

Title:	Allethrin_RS_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453707
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_CONF155_octanol
O	-0.239247	0.611472	0.188080
O	1.101887	0.141966	-1.529728
O	-4.268538	-1.326344	-0.960703
C	3.291936	1.081178	0.571213
C	3.328667	-0.415096	0.533383
C	1.991163	0.306115	0.700748
C	3.589146	1.895745	-0.662803
C	3.765087	1.748403	1.840444
C	3.697654	-1.172558	-0.677351
C	0.955006	0.331006	-0.346110
C	4.296049	-2.368988	-0.712074
C	-1.353256	0.725775	-0.701011
C	4.670696	-3.192852	0.481586
C	4.644261	-2.999450	-2.028093
C	-1.951802	-0.613890	-1.113282
C	-2.450667	1.437215	0.046303
C	-3.607943	0.760134	-0.003449
C	-3.407919	-0.507198	-0.719987
C	-2.179221	2.744981	0.690303
C	-4.934006	1.117264	0.585427
C	-5.116335	0.434414	1.910098
C	-5.997134	-0.527921	2.151707
H	3.644195	-0.872580	1.464805
H	1.581711	0.281065	1.704109
H	3.125385	2.881223	-0.586067
H	4.666705	2.047553	-0.751432
H	3.247508	1.446570	-1.591421
H	3.287994	2.721635	1.974317
H	3.547323	1.147407	2.724342
H	4.844687	1.910274	1.807982
H	3.489555	-0.704774	-1.631083
H	-1.062090	1.321141	-1.571516
H	4.529609	-2.687290	1.435178
H	5.718919	-3.497451	0.421930
H	4.085893	-4.116610	0.509754
H	4.304342	-2.402373	-2.874430
H	4.200400	-3.994536	-2.119417
H	5.725122	-3.135193	-2.125166
H	-1.492758	-1.446420	-0.574142
H	-1.851169	-0.821929	-2.178880
H	-1.534931	2.619005	1.563433
H	-1.650910	3.411372	0.005050
H	-3.089731	3.241915	1.019924
H	-5.732638	0.824540	-0.100093
H	-5.006299	2.199563	0.716659
H	-4.448155	0.760795	2.702189
H	-6.071919	-0.991366	3.127421
H	-6.675613	-0.889278	1.387375

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	1.429883
O1	C10	1.338006
O2	C10	1.207585
O3	C18	1.212274
C4	C6	1.519708
C4	C8	1.509970
C4	C5	1.497203
C4	C7	1.508194
C5	C6	1.528749
C5	C9	1.475051
C5	H23	1.084618
C6	H24	1.083980
C6	C10	1.473144
C7	H26	1.091803
C7	H25	1.091847
C7	H27	1.086649
C8	H29	1.090822
C8	H30	1.092150
C8	H28	1.092117
C9	H31	1.082466
C9	C11	1.338180
C11	C14	1.500213
C11	C13	1.497977
C12	C16	1.506299
C12	H32	1.094083
C12	C15	1.524115
C13	H33	1.088502
C13	H34	1.093211
C13	H35	1.093671
C14	H36	1.090107
C14	H38	1.093668
C14	H37	1.093412
C15	H40	1.090370
C15	C18	1.512065
C15	H39	1.092932
C16	C17	1.341716
C16	C19	1.482792
C17	C20	1.494242
C17	C18	1.469546
C19	H43	1.088403
C19	H41	1.092399
C19	H42	1.092136
C20	H45	1.092620
C20	H44	1.092446
C20	C21	1.501426
C21	C22	1.326752
C21	H46	1.086461
C22	H48	1.084028
C22	H47	1.082770

Solvation input


CPCM Dielectric	-0.03091204Eh
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	-965.42767419	Eh
Nuclear Repulsion	1780.98834492	Eh
Electronic Energy	-2746.41601911	Eh
One Electron Energy	-4848.56345130	Eh
Two Electron Energy	2102.14743219	Eh
Potential Energy	-1926.41536721	Eh
Kinetic Energy	960.98769302	Eh
Virial Ratio	2.00462023
Dispersion correction	-0.021749053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.53602	-18.02182	1.51420
y	1.04555	0.75697	1.80252
z	6.00553	-4.58434	1.42120
μ [Debye]			6.98956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42767419	Eh
Final Single Point Energy	-965.44942324
CPCM Dielectric	-0.03091204	Eh
Nuclear Repulsion	1780.98834492	Eh
Dispersion correction	-0.021749053	Eh

Report data

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