Allethrin_RR_CONF118_water

Title:	Allethrin_RR_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453563
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_RR_CONF118_water
O	-0.399444	0.234012	-0.192140
O	1.002685	-0.157320	-1.887448
O	-3.908017	-2.712840	-0.603347
C	2.842606	1.620001	0.030703
C	3.314802	0.201685	-0.077673
C	1.862409	0.479546	0.256292
C	3.189805	2.438721	1.250381
C	2.768386	2.447937	-1.228509
C	4.191516	-0.432561	0.924415
C	0.818625	0.151975	-0.731860
C	5.170361	-1.310976	0.679518
C	-1.522527	-0.088780	-1.021683
C	5.995340	-1.869259	1.800427
C	5.551075	-1.820150	-0.677139
C	-1.816766	-1.580622	-1.082477
C	-2.735967	0.537579	-0.394076
C	-3.709549	-0.368310	-0.170653
C	-3.246141	-1.693901	-0.611361
C	-2.764422	2.000400	-0.159954
C	-5.054405	-0.183936	0.355928
C	-5.417972	0.723455	1.265819
C	-6.808412	0.892027	1.771030
H	3.466005	-0.125708	-1.100247
H	1.559737	0.343485	1.288886
H	4.192012	2.860512	1.153371
H	2.491078	3.270023	1.359684
H	3.158351	1.862829	2.173992
H	2.611633	1.852715	-2.125742
H	1.964902	3.184590	-1.165143
H	3.703764	2.994399	-1.362102
H	4.015254	-0.155119	1.959480
H	-1.374873	0.337399	-2.017470
H	5.925106	-2.959574	1.834151
H	7.053645	-1.634117	1.659886
H	5.690525	-1.480650	2.771783
H	4.941947	-1.424525	-1.487023
H	6.593354	-1.576286	-0.898031
H	5.478199	-2.910033	-0.710034
H	-1.168275	-2.153642	-0.415558
H	-1.705357	-1.998544	-2.083211
H	-2.370853	2.247110	0.828853
H	-3.778900	2.395629	-0.210063
H	-2.146463	2.523594	-0.890283
H	-5.807656	-0.868811	-0.024463
H	-4.671082	1.383271	1.695940
H	-7.499108	0.185618	1.311353
H	-6.849472	0.757488	2.853960
H	-7.172915	1.902763	1.574336

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	1.433057
O1	C10	1.334811
O2	C10	1.210341
O3	C18	1.215064
C4	C6	1.520630
C4	C7	1.509458
C4	C8	1.508841
C4	C5	1.498778
C5	H23	1.084300
C5	C6	1.515977
C5	C9	1.474814
C6	H24	1.084607
C6	C10	1.474189
C7	H27	1.088898
C7	H25	1.091667
C7	H26	1.091435
C8	H30	1.091513
C8	H29	1.091906
C8	H28	1.088066
C9	H31	1.086003
C9	C11	1.337806
C11	C14	1.498239
C11	C13	1.499569
C12	C15	1.521797
C12	C16	1.502881
C12	H32	1.093171
C13	H33	1.093095
C13	H34	1.093185
C13	H35	1.089707
C14	H38	1.092812
C14	H37	1.092981
C14	H36	1.087873
C15	C18	1.509270
C15	H40	1.090201
C15	H39	1.092554
C16	C19	1.481711
C16	C17	1.348486
C17	C20	1.455994
C17	C18	1.471789
C19	H41	1.092475
C19	H42	1.089900
C19	H43	1.090406
C20	H44	1.086802
C20	C21	1.335455
C21	C22	1.488952
C21	H45	1.085452
C22	H48	1.092309
C22	H47	1.092027
C22	H46	1.089669

Solvation input


CPCM Dielectric	-0.03619286Eh
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	-965.42624646	Eh
Nuclear Repulsion	1755.72337614	Eh
Electronic Energy	-2721.14962260	Eh
One Electron Energy	-4797.81453406	Eh
Two Electron Energy	2076.66491146	Eh
Potential Energy	-1926.42667168	Eh
Kinetic Energy	961.00042522	Eh
Virial Ratio	2.00460543
Dispersion correction	-0.020821271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35075	-16.46497	0.88578
y	10.55235	-8.05718	2.49517
z	8.14738	-7.03383	1.11355
μ [Debye]			7.30096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42624646	Eh
Final Single Point Energy	-965.44706773
CPCM Dielectric	-0.03619286	Eh
Nuclear Repulsion	1755.72337614	Eh
Dispersion correction	-0.020821271	Eh

Report data

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