Allethrin_RS_CONF235_water

Title:	Allethrin_RS_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453837
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_CONF235_water
O	0.089832	0.919026	0.659518
O	1.018402	2.177488	-0.930014
O	-2.472053	-1.948468	-1.534224
C	3.757979	1.422478	0.307132
C	3.196167	0.031471	0.330865
C	2.365409	1.218128	0.827950
C	4.043816	2.117206	-1.002974
C	4.783242	1.749871	1.368729
C	2.800867	-0.687146	-0.907055
C	1.128797	1.519212	0.077149
C	1.974423	-1.737267	-0.948649
C	-1.189223	1.010990	0.015943
C	1.308531	-2.322046	0.258237
C	1.650965	-2.421244	-2.241415
C	-1.283950	0.145963	-1.235639
C	-2.172914	0.403616	0.984234
C	-2.712753	-0.728092	0.507375
C	-2.197045	-0.987747	-0.841201
C	-2.448624	1.069036	2.278449
C	-3.716839	-1.615314	1.156474
C	-5.143029	-1.234016	0.883735
C	-5.560268	-0.152977	0.236106
H	3.550960	-0.602081	1.138301
H	2.234163	1.260436	1.904565
H	5.068090	1.896132	-1.308978
H	3.391302	1.822162	-1.819632
H	3.964766	3.199460	-0.890401
H	4.804707	2.822242	1.572059
H	4.573210	1.237424	2.308590
H	5.782276	1.453367	1.044240
H	3.231997	-0.342360	-1.841986
H	-1.427306	2.060109	-0.175980
H	1.483656	-1.753219	1.169732
H	1.658384	-3.344463	0.428698
H	0.227972	-2.392765	0.106379
H	1.943434	-3.474035	-2.212103
H	2.150632	-1.955559	-3.090409
H	0.573761	-2.406375	-2.429477
H	-0.322541	-0.231352	-1.587595
H	-1.734335	0.696401	-2.064157
H	-3.141451	0.504595	2.899014
H	-1.528597	1.227304	2.844278
H	-2.877835	2.058041	2.100438
H	-3.563311	-1.637847	2.239257
H	-3.562159	-2.646120	0.824528
H	-5.879542	-1.927119	1.277914
H	-6.617020	0.036559	0.099126
H	-4.879123	0.579507	-0.180528

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	1.434792
O1	C10	1.333726
O2	C10	1.208260
O3	C18	1.216098
C4	C6	1.500754
C4	C8	1.511734
C4	C7	1.510208
C4	C5	1.500365
C5	C6	1.531472
C5	C9	1.484964
C5	H23	1.085919
C6	H24	1.085410
C6	C10	1.477688
C7	H27	1.090961
C7	H25	1.091627
C7	H26	1.086166
C8	H28	1.091688
C8	H30	1.091456
C8	H29	1.090896
C9	C11	1.336972
C9	H31	1.085747
C11	C14	1.497896
C11	C13	1.497315
C12	H32	1.092780
C12	C15	1.524370
C12	C16	1.508025
C13	H34	1.093979
C13	H33	1.088603
C13	H35	1.093467
C14	H36	1.093054
C14	H37	1.089642
C14	H38	1.093598
C15	H40	1.091911
C15	H39	1.091122
C15	C18	1.508185
C16	C19	1.481146
C16	C17	1.341486
C17	C20	1.488852
C17	C18	1.466981
C19	H42	1.091632
C19	H43	1.092722
C19	H41	1.087982
C20	H44	1.093845
C20	H45	1.093926
C20	C21	1.501264
C21	H46	1.085459
C21	C22	1.327463
C22	H47	1.082318
C22	H48	1.083548

Solvation input


CPCM Dielectric	-0.03693329Eh
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	-965.41343594	Eh
Nuclear Repulsion	1890.80730873	Eh
Electronic Energy	-2856.22074467	Eh
One Electron Energy	-5068.21281885	Eh
Two Electron Energy	2211.99207418	Eh
Potential Energy	-1926.41278390	Eh
Kinetic Energy	960.99934796	Eh
Virial Ratio	2.00459323
Dispersion correction	-0.026951088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.97609	-8.65671	0.31938
y	-1.89775	2.51971	0.62196
z	4.04333	-1.67412	2.36921
μ [Debye]			6.27880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41343594	Eh
Final Single Point Energy	-965.44038702
CPCM Dielectric	-0.03693329	Eh
Nuclear Repulsion	1890.80730873	Eh
Dispersion correction	-0.026951088	Eh

Report data

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