Allethrin_CONF320_octanol

Title:	Allethrin_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453361
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_CONF320_octanol
O	0.006841	0.930144	0.087470
O	-0.622021	2.953898	-0.606592
O	4.442890	0.782651	-1.207329
C	-2.364329	0.043897	-1.729611
C	-2.613818	-0.193154	-0.268680
C	-2.182268	1.182008	-0.739994
C	-1.165503	-0.618259	-2.365618
C	-3.527096	0.181255	-2.682428
C	-3.963939	-0.359997	0.303472
C	-0.872755	1.784916	-0.425040
C	-4.324435	-1.230778	1.252560
C	1.315027	1.413481	0.399886
C	-5.734780	-1.268674	1.760549
C	-3.405990	-2.218099	1.906654
C	2.202610	1.635343	-0.818505
C	2.000542	0.336740	1.199538
C	3.205897	0.033592	0.694232
C	3.434556	0.805845	-0.534772
C	1.341653	-0.226485	2.402341
C	4.211231	-0.955009	1.187993
C	4.100569	-2.239270	0.418875
C	5.015699	-2.696922	-0.425491
H	-1.832845	-0.767162	0.215759
H	-2.962564	1.934445	-0.786620
H	-1.464625	-1.571482	-2.806646
H	-0.758027	-0.001842	-3.170224
H	-0.362628	-0.828665	-1.661692
H	-4.361424	0.740921	-2.261421
H	-3.213918	0.699590	-3.591007
H	-3.900822	-0.802141	-2.976185
H	-4.730271	0.306888	-0.081144
H	1.227702	2.319585	1.007179
H	-6.367486	-0.522360	1.280297
H	-6.187697	-2.250218	1.596608
H	-5.768044	-1.092274	2.839350
H	-3.306500	-2.001808	2.972430
H	-3.817789	-3.227001	1.836664
H	-2.406248	-2.244338	1.479971
H	2.464231	2.681327	-0.978639
H	1.731524	1.273243	-1.735999
H	2.021375	-0.827335	3.003566
H	0.500702	-0.864072	2.119539
H	0.934572	0.568228	3.030707
H	5.216843	-0.541479	1.082452
H	4.054928	-1.148540	2.251581
H	3.182545	-2.800533	0.568831
H	4.871168	-3.625761	-0.962756
H	5.941258	-2.164751	-0.612583

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	1.429185
O1	C10	1.329282
O2	C10	1.209276
O3	C18	1.212274
C4	C8	1.509554
C4	C5	1.500919
C4	C6	1.519139
C4	C7	1.510013
C5	C6	1.516391
C5	C9	1.475812
C5	H23	1.083552
C6	H24	1.084987
C6	C10	1.475642
C7	H25	1.092069
C7	H26	1.092427
C7	H27	1.088297
C8	H29	1.091910
C8	H28	1.089301
C8	H30	1.092260
C9	H31	1.086246
C9	C11	1.337529
C11	C13	1.499521
C11	C14	1.498727
C12	C16	1.506235
C12	H32	1.094283
C12	C15	1.523648
C13	H33	1.089928
C13	H34	1.093361
C13	H35	1.093634
C14	H37	1.091952
C14	H36	1.092043
C14	H38	1.087304
C15	H39	1.090033
C15	H40	1.093084
C15	C18	1.512039
C16	C19	1.482596
C16	C17	1.341683
C17	C18	1.469391
C17	C20	1.493930
C19	H43	1.091846
C19	H41	1.088354
C19	H42	1.092562
C20	H45	1.092293
C20	H44	1.092429
C20	C21	1.501038
C21	H46	1.086403
C21	C22	1.326598
C22	H47	1.082721
C22	H48	1.083914

Solvation input


CPCM Dielectric	-0.03251169Eh
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	-965.42862929	Eh
Nuclear Repulsion	1817.45880779	Eh
Electronic Energy	-2782.88743709	Eh
One Electron Energy	-4920.69315531	Eh
Two Electron Energy	2137.80571823	Eh
Potential Energy	-1926.43157427	Eh
Kinetic Energy	961.00294498	Eh
Virial Ratio	2.00460528
Dispersion correction	-0.023213362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.19240	16.40736	-1.78504
y	-15.86628	14.40424	-1.46204
z	3.85133	-2.23792	1.61341
μ [Debye]			7.15643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42862929	Eh
Final Single Point Energy	-965.45184266
CPCM Dielectric	-0.03251169	Eh
Nuclear Repulsion	1817.45880779	Eh
Dispersion correction	-0.023213362	Eh

Report data

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