Allethrin_CONF69_octanol

Title:	Allethrin_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453375
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_CONF69_octanol
O	0.495082	0.734254	-0.068780
O	-0.676132	0.570342	1.835192
O	4.809821	2.163010	-0.796782
C	-2.463444	-1.235359	-0.036624
C	-3.131925	0.078572	0.229006
C	-1.707758	0.066910	-0.264348
C	-2.121623	-2.129578	1.128712
C	-2.836261	-1.998912	-1.282556
C	-4.200905	0.616369	-0.651688
C	-0.611860	0.477096	0.632514
C	-5.508923	0.436286	-0.450686
C	1.688694	1.140381	0.607900
C	-6.530789	1.029918	-1.371854
C	-6.064388	-0.358044	0.691146
C	2.449750	2.151122	-0.237511
C	2.632715	-0.026309	0.763330
C	3.855020	0.256040	0.285549
C	3.852300	1.594826	-0.316419
C	2.187544	-1.289777	1.399061
C	5.064061	-0.614997	0.290827
C	5.115734	-1.621941	-0.822327
C	4.187493	-1.829782	-1.747810
H	-3.235552	0.315380	1.284475
H	-1.553224	0.322255	-1.307600
H	-1.966762	-1.586301	2.058663
H	-2.936862	-2.836470	1.298415
H	-1.221946	-2.716016	0.927292
H	-2.042598	-2.695518	-1.559586
H	-3.744092	-2.582635	-1.114802
H	-3.017614	-1.347552	-2.136845
H	-3.883867	1.197817	-1.513040
H	1.438876	1.548812	1.589934
H	-6.074580	1.598033	-2.182791
H	-7.158835	0.252770	-1.815588
H	-7.205799	1.699628	-0.831838
H	-6.723634	-1.149302	0.324090
H	-5.296230	-0.825802	1.305386
H	-6.676063	0.271989	1.343269
H	2.446896	3.156901	0.183555
H	2.035720	2.217101	-1.246552
H	3.013428	-1.979440	1.564268
H	1.454918	-1.800137	0.767627
H	1.699390	-1.097795	2.356449
H	5.962991	0.006847	0.238710
H	5.142666	-1.148632	1.243028
H	6.017633	-2.226995	-0.839538
H	4.324694	-2.589386	-2.507198
H	3.265094	-1.262390	-1.792179

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	1.430924
O1	C10	1.335389
O2	C10	1.207998
O3	C18	1.212612
C4	C6	1.522769
C4	C8	1.508096
C4	C7	1.508137
C4	C5	1.497946
C5	C6	1.507244
C5	C9	1.485788
C5	H23	1.086661
C6	H24	1.085107
C6	C10	1.474316
C7	H25	1.088090
C7	H27	1.092657
C7	H26	1.092296
C8	H28	1.091745
C8	H30	1.089481
C8	H29	1.092260
C9	C11	1.335568
C9	H31	1.086518
C11	C13	1.498386
C11	C14	1.497759
C12	C16	1.508807
C12	H32	1.092527
C12	C15	1.521684
C13	H35	1.093511
C13	H33	1.090184
C13	H34	1.093298
C14	H37	1.089107
C14	H36	1.093355
C14	H38	1.093779
C15	H39	1.090365
C15	C18	1.510906
C15	H40	1.092675
C16	C17	1.342395
C16	C19	1.482796
C17	C18	1.467897
C17	C20	1.490139
C19	H41	1.088583
C19	H43	1.091670
C19	H42	1.093580
C20	H45	1.094364
C20	C21	1.501905
C20	H44	1.094295
C21	H46	1.086190
C21	C22	1.327158
C22	H47	1.082817
C22	H48	1.083846

Solvation input


CPCM Dielectric	-0.02862078Eh
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	-965.42871485	Eh
Nuclear Repulsion	1794.10169463	Eh
Electronic Energy	-2759.53040949	Eh
One Electron Energy	-4874.27731254	Eh
Two Electron Energy	2114.74690305	Eh
Potential Energy	-1926.41629222	Eh
Kinetic Energy	960.98757737	Eh
Virial Ratio	2.00462143
Dispersion correction	-0.023656905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.11258	22.47242	-1.64016
y	-14.34130	12.87632	-1.46498
z	-2.14332	2.31143	0.16811
μ [Debye]			5.60613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42871485	Eh
Final Single Point Energy	-965.45237176
CPCM Dielectric	-0.02862078	Eh
Nuclear Repulsion	1794.10169463	Eh
Dispersion correction	-0.023656905	Eh

Report data

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