Allethrin_RS_CONF252_water

Title:	Allethrin_RS_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453843
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_CONF252_water
O	0.192977	0.863536	0.699233
O	0.685627	2.894945	1.463583
O	-4.003655	1.727996	-1.112780
C	2.916590	0.912936	-0.656829
C	3.137099	0.216887	0.646720
C	2.450390	1.572967	0.635020
C	1.936746	0.364569	-1.664818
C	4.109275	1.575791	-1.303485
C	2.460273	-1.045542	1.043451
C	1.044157	1.842930	0.976240
C	2.767992	-2.246748	0.546636
C	-1.190850	1.076130	0.990716
C	3.802081	-2.465715	-0.514804
C	2.088240	-3.489877	1.034492
C	-1.891312	2.042351	0.041834
C	-1.896825	-0.238238	0.800296
C	-2.997621	-0.107126	0.043213
C	-3.099331	1.273108	-0.439277
C	-1.380638	-1.474848	1.433634
C	-3.983236	-1.165966	-0.335323
C	-3.490001	-1.961544	-1.507867
C	-4.069992	-1.993968	-2.700859
H	4.153722	0.299843	1.024916
H	3.075958	2.393940	0.965065
H	1.445709	1.171903	-2.211319
H	2.479629	-0.237610	-2.395753
H	1.168321	-0.271291	-1.235133
H	3.798553	2.409395	-1.936083
H	4.811525	1.961021	-0.563537
H	4.645955	0.863432	-1.933627
H	1.718447	-0.994184	1.833645
H	-1.292919	1.392719	2.033152
H	3.367578	-2.966396	-1.383625
H	4.591303	-3.125986	-0.145588
H	4.271843	-1.545012	-0.856652
H	1.360143	-3.282039	1.818375
H	2.815407	-4.204931	1.427675
H	1.570209	-3.996476	0.216116
H	-1.262241	2.286153	-0.818310
H	-2.184100	2.981003	0.511291
H	-0.528185	-1.860493	0.868973
H	-1.029601	-1.282618	2.448443
H	-2.133314	-2.260742	1.467555
H	-4.947318	-0.710121	-0.567697
H	-4.142127	-1.834935	0.514578
H	-2.582894	-2.535026	-1.338082
H	-3.660076	-2.585745	-3.509287
H	-4.971652	-1.431952	-2.915109

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	1.326821
O1	C12	1.430082
O2	C10	1.213583
O3	C18	1.215866
C4	C5	1.494105
C4	C6	1.523764
C4	C7	1.508921
C4	C8	1.509980
C5	H23	1.087859
C5	C6	1.520085
C5	C9	1.486343
C6	H24	1.083634
C6	C10	1.472006
C7	H27	1.086013
C7	H26	1.091608
C7	H25	1.091590
C8	H28	1.091615
C8	H30	1.092044
C8	H29	1.090450
C9	C11	1.335819
C9	H31	1.085058
C11	C14	1.498478
C11	C13	1.497979
C12	C16	1.504069
C12	H32	1.094221
C12	C15	1.524666
C13	H35	1.088683
C13	H34	1.093229
C13	H33	1.092851
C14	H37	1.093008
C14	H36	1.089860
C14	H38	1.093041
C15	H40	1.089579
C15	H39	1.093169
C15	C18	1.510799
C16	C17	1.342429
C16	C19	1.482151
C17	C18	1.465670
C17	C20	1.495282
C19	H42	1.090879
C19	H41	1.092813
C19	H43	1.088715
C20	H45	1.093205
C20	H44	1.091442
C20	C21	1.500361
C21	H46	1.086532
C21	C22	1.326903
C22	H47	1.082491
C22	H48	1.083862

Solvation input


CPCM Dielectric	-0.03886043Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41265301	Eh
Nuclear Repulsion	1870.76215904	Eh
Electronic Energy	-2836.17481205	Eh
One Electron Energy	-5027.22062600	Eh
Two Electron Energy	2191.04581395	Eh
Potential Energy	-1926.41513665	Eh
Kinetic Energy	961.00248364	Eh
Virial Ratio	2.00458913
Dispersion correction	-0.026219550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53083	-13.54016	1.99068
y	-18.44778	15.91148	-2.53630
z	-6.16130	6.76362	0.60232
μ [Debye]			8.33710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41265301	Eh
Final Single Point Energy	-965.43887256
CPCM Dielectric	-0.03886043	Eh
Nuclear Repulsion	1870.76215904	Eh
Dispersion correction	-0.026219550	Eh

Report data

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