Allethrin_CONF319_octanol

Title:	Allethrin_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453360
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_CONF319_octanol
O	0.068515	-0.140903	0.737909
O	-0.323688	-0.063832	2.931510
O	4.138948	2.007805	0.315987
C	-2.739503	1.352821	0.847065
C	-2.698782	0.082991	0.041622
C	-2.164699	0.085081	1.452519
C	-1.821256	2.481366	0.446799
C	-4.054839	1.825966	1.413721
C	-3.912671	-0.701165	-0.274820
C	-0.731690	-0.042742	1.794213
C	-4.363707	-0.981488	-1.501591
C	1.472204	-0.278885	0.967955
C	-5.589208	-1.821125	-1.701091
C	-3.714516	-0.511310	-2.768123
C	2.173386	1.021261	1.341704
C	2.095864	-0.703362	-0.334920
C	3.119053	0.091212	-0.682519
C	3.274147	1.158066	0.314123
C	1.612888	-1.916810	-1.035363
C	4.040820	-0.063929	-1.842964
C	5.139742	-1.065921	-1.634054
C	5.333281	-1.819535	-0.558942
H	-1.940006	0.084479	-0.732552
H	-2.796145	-0.367872	2.210540
H	-2.337434	3.152079	-0.243349
H	-1.522389	3.073092	1.315029
H	-0.916801	2.140530	-0.055193
H	-4.687808	1.006373	1.752669
H	-3.891243	2.488687	2.265935
H	-4.614887	2.386755	0.662307
H	-4.471803	-1.088447	0.572504
H	1.639732	-1.056300	1.719778
H	-6.011289	-2.168311	-0.757879
H	-6.365269	-1.264980	-2.233894
H	-5.366869	-2.700170	-2.312630
H	-4.452013	-0.038455	-3.421563
H	-2.911927	0.206802	-2.609919
H	-3.302560	-1.353485	-3.331511
H	2.585615	1.012109	2.351054
H	1.503599	1.882345	1.272905
H	0.567141	-1.812453	-1.331781
H	1.661990	-2.781134	-0.368347
H	2.196196	-2.142605	-1.925778
H	3.479621	-0.346708	-2.738770
H	4.494291	0.901984	-2.084748
H	5.827416	-1.159434	-2.469390
H	6.159855	-2.517207	-0.514087
H	4.689494	-1.777747	0.311611

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	1.328812
O1	C12	1.429092
O2	C10	1.208451
O3	C18	1.212411
C4	C6	1.517939
C4	C8	1.508335
C4	C7	1.508975
C4	C5	1.504282
C5	H23	1.084015
C5	C9	1.479379
C5	C6	1.508602
C6	C10	1.478718
C6	H24	1.085581
C7	H25	1.092062
C7	H27	1.089130
C7	H26	1.092376
C8	H29	1.091894
C8	H28	1.089618
C8	H30	1.092136
C9	C11	1.336780
C9	H31	1.086542
C11	C14	1.498873
C11	C13	1.498881
C12	C15	1.523720
C12	C16	1.505528
C12	H32	1.094385
C13	H34	1.093365
C13	H35	1.093679
C13	H33	1.090110
C14	H36	1.092922
C14	H38	1.093788
C14	H37	1.088514
C15	H40	1.093075
C15	H39	1.090323
C15	C18	1.512056
C16	C19	1.482006
C16	C17	1.341301
C17	C20	1.490086
C17	C18	1.468171
C19	H43	1.088150
C19	H41	1.091944
C19	H42	1.092876
C20	H44	1.094247
C20	H45	1.094113
C20	C21	1.501753
C21	C22	1.327124
C21	H46	1.086014
C22	H48	1.083545
C22	H47	1.082582

Solvation input


CPCM Dielectric	-0.03158114Eh
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	-965.42783336	Eh
Nuclear Repulsion	1814.24558521	Eh
Electronic Energy	-2779.67341857	Eh
One Electron Energy	-4914.23535038	Eh
Two Electron Energy	2134.56193181	Eh
Potential Energy	-1926.42566348	Eh
Kinetic Energy	960.99783012	Eh
Virial Ratio	2.00460980
Dispersion correction	-0.023565585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34370	17.61132	-1.73238
y	-4.18265	2.86550	-1.31715
z	-12.36602	10.65799	-1.70803
μ [Debye]			7.03183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42783336	Eh
Final Single Point Energy	-965.45139894
CPCM Dielectric	-0.03158114	Eh
Nuclear Repulsion	1814.24558521	Eh
Dispersion correction	-0.023565585	Eh

Report data

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