Allethrin_CONF178_water

Title:	Allethrin_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453407
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_CONF178_water
O	0.356431	1.698355	0.655298
O	0.317352	-0.099003	-0.677629
O	4.428141	1.078343	-1.638018
C	-2.646390	0.864039	-1.138978
C	-2.624335	-0.302184	-0.200633
C	-1.730542	0.884164	0.078111
C	-2.082995	0.692968	-2.527388
C	-3.815842	1.815617	-1.088066
C	-3.741207	-0.592682	0.731332
C	-0.270269	0.748336	-0.044262
C	-4.651315	-1.555899	0.561260
C	1.785145	1.744424	0.672767
C	-5.733567	-1.789355	1.571102
C	-4.683677	-2.468908	-0.624719
C	2.455696	2.087713	-0.653037
C	2.442481	0.466561	1.128036
C	3.488412	0.144153	0.349889
C	3.580214	1.087577	-0.764725
C	1.967943	-0.240144	2.340269
C	4.408001	-1.026620	0.500454
C	3.755253	-2.287186	0.015836
C	3.572539	-3.373028	0.757161
H	-2.102680	-1.171264	-0.590853
H	-2.055588	1.548593	0.871460
H	-1.644898	1.624032	-2.892080
H	-1.326315	-0.085581	-2.591802
H	-2.887695	0.420004	-3.212655
H	-4.177376	1.984618	-0.074205
H	-3.541867	2.784417	-1.509406
H	-4.648288	1.423246	-1.675770
H	-3.814100	0.033830	1.615777
H	1.992183	2.518374	1.414610
H	-6.722391	-1.688584	1.116620
H	-5.681829	-2.804547	1.972883
H	-5.672947	-1.092975	2.407218
H	-3.895489	-2.268646	-1.348268
H	-4.600128	-3.513598	-0.314506
H	-5.640467	-2.379424	-1.145445
H	2.849272	3.104827	-0.668152
H	1.788432	1.993797	-1.511453
H	1.776241	0.465599	3.150226
H	2.683944	-0.982160	2.687974
H	1.026129	-0.758864	2.144393
H	5.317899	-0.840844	-0.077009
H	4.713736	-1.143080	1.542273
H	3.411355	-2.280068	-1.014461
H	3.092447	-4.256727	0.356973
H	3.899691	-3.420438	1.789658

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	1.335917
O1	C12	1.429563
O2	C10	1.210139
O3	C18	1.217254
C4	C6	1.523315
C4	C8	1.508546
C4	C7	1.508099
C4	C5	1.497015
C5	H23	1.086138
C5	C9	1.483358
C5	C6	1.511286
C6	C10	1.471673
C6	H24	1.084677
C7	H26	1.087590
C7	H27	1.091624
C7	H25	1.091700
C8	H28	1.089579
C8	H29	1.091404
C8	H30	1.091933
C9	C11	1.336042
C9	H31	1.086312
C11	C13	1.498517
C11	C14	1.497057
C12	H32	1.091877
C12	C16	1.507413
C12	C15	1.524874
C13	H34	1.093032
C13	H33	1.092923
C13	H35	1.089821
C14	H36	1.088517
C14	H38	1.092982
C14	H37	1.092973
C15	H39	1.090711
C15	H40	1.091302
C15	C18	1.509068
C16	C17	1.342919
C16	C19	1.481259
C17	C18	1.463161
C17	C20	1.496337
C19	H42	1.088184
C19	H43	1.092910
C19	H41	1.091262
C20	C21	1.499987
C20	H44	1.093568
C20	H45	1.091982
C21	C22	1.327403
C21	H46	1.086199
C22	H48	1.084125
C22	H47	1.082387

Solvation input


CPCM Dielectric	-0.03778764Eh
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	-965.41529469	Eh
Nuclear Repulsion	1821.14923407	Eh
Electronic Energy	-2786.56452876	Eh
One Electron Energy	-4929.18632415	Eh
Two Electron Energy	2142.62179539	Eh
Potential Energy	-1926.41998784	Eh
Kinetic Energy	961.00469315	Eh
Virial Ratio	2.00458957
Dispersion correction	-0.023469522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.28464	22.05799	-2.22665
y	-9.65315	10.21925	0.56610
z	2.60039	-0.54314	2.05725
μ [Debye]			7.83878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41529469	Eh
Final Single Point Energy	-965.43876421
CPCM Dielectric	-0.03778764	Eh
Nuclear Repulsion	1821.14923407	Eh
Dispersion correction	-0.023469522	Eh

Report data

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