Allethrin_CONF116_water

Title:	Allethrin_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453386
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_CONF116_water
O	0.300969	0.521587	-0.227277
O	-0.727109	-0.091006	1.670084
O	4.659550	1.979050	-0.798523
C	-2.732745	-1.303959	-0.459880
C	-3.331982	-0.094630	0.194459
C	-1.940330	-0.006914	-0.393636
C	-2.358197	-2.480214	0.407732
C	-3.205022	-1.709778	-1.834384
C	-4.422586	0.683135	-0.432478
C	-0.762671	0.127009	0.480431
C	-5.624856	0.929039	0.098193
C	1.565186	0.696209	0.418735
C	-6.643425	1.736671	-0.648913
C	-6.082775	0.440201	1.438046
C	2.310552	1.872289	-0.193780
C	2.455130	-0.499600	0.178894
C	3.651833	-0.132219	-0.308161
C	3.686316	1.324046	-0.478662
C	1.997689	-1.862881	0.536761
C	4.855805	-0.974884	-0.583770
C	5.789290	-0.944224	0.592151
C	6.968563	-0.335630	0.606304
H	-3.355115	-0.150089	1.277970
H	-1.851740	0.510961	-1.342365
H	-2.133767	-2.203987	1.435783
H	-3.190172	-3.186376	0.437698
H	-1.494283	-3.010682	0.001618
H	-3.392890	-0.856978	-2.485377
H	-2.459699	-2.339837	-2.323177
H	-4.129749	-2.286045	-1.764585
H	-4.216270	1.082287	-1.421621
H	1.420509	0.837241	1.492031
H	-7.553003	1.155422	-0.821609
H	-6.945528	2.616052	-0.074083
H	-6.272058	2.076957	-1.615358
H	-5.334415	-0.138490	1.975899
H	-6.380355	1.278005	2.073652
H	-6.969641	-0.189227	1.327305
H	2.352253	2.747306	0.454256
H	1.853970	2.181129	-1.137470
H	1.750934	-1.912045	1.599434
H	2.750607	-2.619651	0.327391
H	1.090151	-2.131318	-0.009214
H	4.552751	-2.003890	-0.788204
H	5.365169	-0.607618	-1.477247
H	5.431295	-1.444825	1.487230
H	7.591148	-0.334429	1.491853
H	7.356049	0.182078	-0.263547

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	1.337113
O1	C12	1.430409
O2	C10	1.209987
O3	C18	1.215946
C4	C5	1.499907
C4	C7	1.508845
C4	C8	1.508972
C4	C6	1.521393
C5	C9	1.478981
C5	C6	1.513356
C5	H23	1.085176
C6	C10	1.472688
C6	H24	1.084495
C7	H25	1.087915
C7	H26	1.091671
C7	H27	1.092095
C8	H28	1.089199
C8	H30	1.091822
C8	H29	1.091512
C9	C11	1.336987
C9	H31	1.086413
C11	C14	1.497951
C11	C13	1.499306
C12	C15	1.521154
C12	H32	1.092147
C12	C16	1.509796
C13	H35	1.089827
C13	H33	1.093164
C13	H34	1.093164
C14	H37	1.092916
C14	H36	1.088215
C14	H38	1.093149
C15	H39	1.089653
C15	C18	1.508130
C15	H40	1.092886
C16	C19	1.481842
C16	C17	1.343238
C17	C18	1.466618
C17	C20	1.495190
C19	H42	1.087852
C19	H41	1.092053
C19	H43	1.092599
C20	H44	1.092011
C20	H45	1.092079
C20	C21	1.501707
C21	H46	1.086245
C21	C22	1.327129
C22	H47	1.082502
C22	H48	1.083885

Solvation input


CPCM Dielectric	-0.03737612Eh
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	-965.41874462	Eh
Nuclear Repulsion	1768.50711274	Eh
Electronic Energy	-2733.92585737	Eh
One Electron Energy	-4823.17573584	Eh
Two Electron Energy	2089.24987847	Eh
Potential Energy	-1926.40281467	Eh
Kinetic Energy	960.98407005	Eh
Virial Ratio	2.00461472
Dispersion correction	-0.022377149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.40051	20.38566	-2.01485
y	-9.82601	8.34038	-1.48563
z	-0.57413	0.22420	-0.34993
μ [Debye]			6.42485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41874462	Eh
Final Single Point Energy	-965.44112177
CPCM Dielectric	-0.03737612	Eh
Nuclear Repulsion	1768.50711274	Eh
Dispersion correction	-0.022377149	Eh

Report data

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