Allethrin_CONF182_octanol

Title:	Allethrin_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453315
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_CONF182_octanol
O	0.285366	-0.027080	0.370462
O	-0.990276	0.141001	2.206150
O	3.908263	2.702464	-0.357762
C	-2.829706	-1.827817	0.556368
C	-3.376040	-0.442025	0.520629
C	-1.922499	-0.671275	0.157026
C	-2.651802	-2.518558	1.885480
C	-3.180253	-2.777853	-0.563334
C	-4.343314	-0.000569	-0.518620
C	-0.865432	-0.151744	1.040955
C	-4.312081	1.174210	-1.152810
C	1.431597	0.524635	1.023687
C	-5.336830	1.531382	-2.185775
C	-3.267327	2.219240	-0.908645
C	1.777386	1.909669	0.491559
C	2.623064	-0.331998	0.689756
C	3.632827	0.388977	0.178901
C	3.216657	1.790802	0.043378
C	2.587820	-1.790123	0.950547
C	4.976101	-0.087942	-0.252277
C	5.011718	-0.687748	-1.628589
C	3.971085	-0.922573	-2.417911
H	-3.511891	0.010371	1.500826
H	-1.679145	-0.628729	-0.898664
H	-2.495500	-1.828356	2.711351
H	-3.545429	-3.102054	2.116365
H	-1.807863	-3.211112	1.859422
H	-2.417858	-3.552958	-0.663159
H	-4.130391	-3.277234	-0.361414
H	-3.268333	-2.276428	-1.527454
H	-5.147420	-0.692940	-0.753726
H	1.275691	0.533742	2.104519
H	-4.862714	1.753804	-3.145626
H	-6.059829	0.731472	-2.345737
H	-5.887366	2.431524	-1.899949
H	-2.619249	1.994772	-0.063689
H	-2.635270	2.349615	-1.791666
H	-3.733096	3.189736	-0.719789
H	1.665437	2.698816	1.236039
H	1.151945	2.177559	-0.363407
H	3.568165	-2.252577	0.849895
H	1.912119	-2.289206	0.252033
H	2.207291	-1.995531	1.953446
H	5.688752	0.741178	-0.214825
H	5.362274	-0.828465	0.455462
H	6.005072	-0.954776	-1.976601
H	4.107802	-1.366075	-3.395983
H	2.954105	-0.674701	-2.138063

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	1.337699
O1	C12	1.430013
O2	C10	1.207876
O3	C18	1.212584
C4	C5	1.490026
C4	C6	1.523183
C4	C7	1.508414
C4	C8	1.509697
C5	H23	1.088073
C5	C9	1.486789
C5	C6	1.515765
C6	H24	1.084211
C6	C10	1.472628
C7	H25	1.087599
C7	H27	1.092036
C7	H26	1.091945
C8	H28	1.091787
C8	H30	1.090281
C8	H29	1.092207
C9	C11	1.335394
C9	H31	1.086848
C11	C14	1.497737
C11	C13	1.498232
C12	C15	1.523499
C12	H32	1.092057
C12	C16	1.504966
C13	H33	1.093422
C13	H35	1.093180
C13	H34	1.090033
C14	H36	1.088275
C14	H38	1.092918
C14	H37	1.093718
C15	H39	1.090659
C15	H40	1.092661
C15	C18	1.512117
C16	C19	1.481682
C16	C17	1.341790
C17	C18	1.468563
C17	C20	1.489212
C19	H42	1.092510
C19	H43	1.092154
C19	H41	1.088610
C20	H44	1.093944
C20	C21	1.501756
C20	H45	1.094714
C21	H46	1.085895
C21	C22	1.327060
C22	H47	1.082594
C22	H48	1.083515

Solvation input


CPCM Dielectric	-0.02850630Eh
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	-965.42792905	Eh
Nuclear Repulsion	1810.47322877	Eh
Electronic Energy	-2775.90115782	Eh
One Electron Energy	-4907.01646259	Eh
Two Electron Energy	2131.11530477	Eh
Potential Energy	-1926.42311968	Eh
Kinetic Energy	960.99519063	Eh
Virial Ratio	2.00461265
Dispersion correction	-0.023317472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.65872	15.80168	-0.85704
y	-9.84690	8.02659	-1.82030
z	-6.99348	6.76624	-0.22724
μ [Debye]			5.14653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42792905	Eh
Final Single Point Energy	-965.45124652
CPCM Dielectric	-0.0285063	Eh
Nuclear Repulsion	1810.47322877	Eh
Dispersion correction	-0.023317472	Eh

Report data

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