Allethrin_RS_CONF158_octanol

Title:	Allethrin_RS_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453710
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_CONF158_octanol
O	0.014697	0.788124	0.139989
O	1.361374	-0.170577	-1.357540
O	-3.611410	-2.069151	0.230205
C	3.598830	1.529191	0.020261
C	3.590976	0.213308	0.716028
C	2.279394	0.980303	0.539152
C	3.877984	1.615955	-1.459348
C	4.126491	2.719434	0.787104
C	3.877917	-1.061762	0.012574
C	1.219972	0.466215	-0.340971
C	3.373652	-2.253573	0.340699
C	-1.129268	0.362853	-0.601423
C	2.374311	-2.454247	1.437484
C	3.762687	-3.495131	-0.401754
C	-1.475684	-1.108387	-0.405908
C	-2.317526	1.123180	-0.073001
C	-3.320708	0.302165	0.272946
C	-2.912306	-1.092999	0.060558
C	-2.297451	2.605201	-0.052265
C	-4.702237	0.654242	0.722159
C	-5.623981	0.736196	-0.460169
C	-6.614462	-0.111446	-0.708197
H	3.929023	0.241550	1.749197
H	1.905822	1.463850	1.434229
H	3.558960	0.744526	-2.024508
H	3.386763	2.490231	-1.890845
H	4.951709	1.734075	-1.620599
H	5.208452	2.804194	0.665563
H	3.678546	3.648056	0.427603
H	3.919436	2.641838	1.855362
H	4.587178	-1.014488	-0.809196
H	-0.988810	0.605727	-1.659561
H	2.757819	-3.147644	2.191002
H	1.459970	-2.908202	1.044781
H	2.097976	-1.532008	1.945918
H	4.483649	-3.292892	-1.193999
H	2.887650	-3.968231	-0.856075
H	4.200326	-4.238322	0.270303
H	-0.851227	-1.574256	0.361505
H	-1.368785	-1.701376	-1.314672
H	-3.228339	3.031731	0.315246
H	-1.483309	2.979474	0.571746
H	-2.119853	2.992016	-1.059093
H	-4.692027	1.610300	1.250648
H	-5.065083	-0.095866	1.428079
H	-5.424603	1.544925	-1.157991
H	-7.238382	-0.007225	-1.587165
H	-6.840932	-0.936798	-0.042787

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	1.337025
O1	C12	1.428007
O2	C10	1.207854
O3	C18	1.212600
C4	C7	1.508210
C4	C6	1.520341
C4	C8	1.511010
C4	C5	1.488523
C5	H23	1.087433
C5	C9	1.484246
C5	C6	1.529645
C6	H24	1.083760
C6	C10	1.470129
C7	H27	1.092172
C7	H26	1.091717
C7	H25	1.086541
C8	H29	1.091895
C8	H30	1.090902
C8	H28	1.092060
C9	H31	1.086550
C9	C11	1.335052
C11	C13	1.497294
C11	C14	1.498016
C12	C15	1.524066
C12	C16	1.506414
C12	H32	1.094702
C13	H34	1.093760
C13	H33	1.093466
C13	H35	1.088757
C14	H38	1.093399
C14	H37	1.093582
C14	H36	1.090110
C15	H40	1.090374
C15	C18	1.510533
C15	H39	1.093574
C16	C19	1.482302
C16	C17	1.341685
C17	C18	1.469144
C17	C20	1.494782
C19	H41	1.087908
C19	H42	1.091924
C19	H43	1.093101
C20	H44	1.092452
C20	C21	1.501409
C20	H45	1.092082
C21	H46	1.086623
C21	C22	1.327052
C22	H48	1.084096
C22	H47	1.082923

Solvation input


CPCM Dielectric	-0.03119265Eh
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	-965.42648902	Eh
Nuclear Repulsion	1818.64939020	Eh
Electronic Energy	-2784.07587922	Eh
One Electron Energy	-4923.95933549	Eh
Two Electron Energy	2139.88345627	Eh
Potential Energy	-1926.42529781	Eh
Kinetic Energy	960.99880879	Eh
Virial Ratio	2.00460737
Dispersion correction	-0.023527890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96528	-11.92441	1.04087
y	3.70102	-1.45717	2.24384
z	1.12034	-0.51931	0.60104
μ [Debye]			6.47010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42648902	Eh
Final Single Point Energy	-965.45001691
CPCM Dielectric	-0.03119265	Eh
Nuclear Repulsion	1818.6493902	Eh
Dispersion correction	-0.023527890	Eh

Report data

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