Allethrin_CONF145_water

Title:	Allethrin_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453394
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_CONF145_water
O	0.278127	0.515172	-0.265068
O	-0.748799	-0.083462	1.636686
O	4.631587	1.999696	-0.821503
C	-2.715635	-1.379752	-0.470128
C	-3.342600	-0.173285	0.160654
C	-1.951707	-0.064255	-0.432444
C	-2.310552	-2.528166	0.421356
C	-3.170162	-1.833494	-1.835926
C	-4.449132	0.570161	-0.474546
C	-0.781162	0.112194	0.442674
C	-5.567579	1.000203	0.119531
C	1.536931	0.707064	0.385823
C	-6.606746	1.750422	-0.659287
C	-5.907266	0.796651	1.564560
C	2.278726	1.882493	-0.232586
C	2.437007	-0.484392	0.165273
C	3.636506	-0.112589	-0.311313
C	3.660810	1.341180	-0.501008
C	1.987461	-1.848941	0.528526
C	4.849848	-0.951309	-0.556497
C	5.756188	-0.908702	0.640038
C	6.937223	-0.303738	0.671140
H	-3.359128	-0.205470	1.244661
H	-1.874875	0.435932	-1.391565
H	-2.103401	-2.228869	1.446355
H	-3.119693	-3.260179	0.456010
H	-1.427103	-3.037319	0.029885
H	-2.405302	-2.457646	-2.301421
H	-4.079382	-2.432370	-1.754076
H	-3.375205	-1.006502	-2.513963
H	-4.329134	0.786035	-1.532358
H	1.384836	0.858068	1.456759
H	-6.325218	1.882111	-1.703890
H	-7.568225	1.231063	-0.631381
H	-6.780173	2.740175	-0.228741
H	-5.153086	0.247352	2.124327
H	-6.057542	1.758534	2.061839
H	-6.850835	0.253119	1.660797
H	2.309915	2.762829	0.408903
H	1.826638	2.180836	-1.181773
H	1.729135	-1.893480	1.588701
H	2.749573	-2.600083	0.332359
H	1.088780	-2.129844	-0.026047
H	4.554977	-1.982977	-0.761828
H	5.378240	-0.587306	-1.440597
H	5.377076	-1.395499	1.534367
H	7.542477	-0.292657	1.568712
H	7.344046	0.198633	-0.199213

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	1.336182
O1	C12	1.430059
O2	C10	1.210369
O3	C18	1.216046
C4	C6	1.521689
C4	C8	1.509265
C4	C7	1.509202
C4	C5	1.498844
C5	H23	1.084611
C5	C6	1.515993
C5	C9	1.476687
C6	C10	1.472121
C6	H24	1.084437
C7	H27	1.092231
C7	H26	1.091674
C7	H25	1.087710
C8	H30	1.088895
C8	H29	1.091803
C8	H28	1.091450
C9	C11	1.337456
C9	H31	1.086263
C11	C14	1.498309
C11	C13	1.499751
C12	C15	1.521290
C12	H32	1.092172
C12	C16	1.509419
C13	H33	1.089860
C13	H34	1.093140
C13	H35	1.093187
C14	H36	1.088051
C14	H37	1.093201
C14	H38	1.093166
C15	H39	1.089712
C15	H40	1.092862
C15	C18	1.508385
C16	C19	1.481904
C16	C17	1.343194
C17	C18	1.466294
C17	C20	1.495248
C19	H42	1.087893
C19	H41	1.092102
C19	H43	1.092742
C20	H44	1.092451
C20	H45	1.092396
C20	C21	1.501654
C21	H46	1.086518
C21	C22	1.327325
C22	H47	1.082631
C22	H48	1.084157

Solvation input


CPCM Dielectric	-0.03749318Eh
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	-965.41902267	Eh
Nuclear Repulsion	1769.64029643	Eh
Electronic Energy	-2735.05931910	Eh
One Electron Energy	-4825.43208225	Eh
Two Electron Energy	2090.37276315	Eh
Potential Energy	-1926.40221175	Eh
Kinetic Energy	960.98318907	Eh
Virial Ratio	2.00461593
Dispersion correction	-0.022291869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.85787	19.88885	-1.96902
y	-9.46824	7.98754	-1.48070
z	-0.12846	-0.20246	-0.33092
μ [Debye]			6.31830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41902267	Eh
Final Single Point Energy	-965.44131454
CPCM Dielectric	-0.03749318	Eh
Nuclear Repulsion	1769.64029643	Eh
Dispersion correction	-0.022291869	Eh

Report data

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