Allethrin_RS_CONF24_water

Title:	Allethrin_RS_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453838
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_CONF24_water
O	-0.085938	1.675856	1.258063
O	0.091536	0.783375	-0.781054
O	-4.069688	1.693942	-1.268121
C	3.147512	1.177426	-0.510891
C	2.916104	-0.053477	0.309053
C	2.056396	1.202349	0.536191
C	2.846126	1.197360	-1.989683
C	4.363264	2.003353	-0.158934
C	2.342913	-1.296129	-0.238454
C	0.617853	1.187083	0.230591
C	2.707383	-2.544328	0.079257
C	-1.513843	1.604124	1.231239
C	3.788527	-2.916976	1.046249
C	2.022873	-3.714932	-0.561612
C	-2.228843	2.400884	0.143767
C	-2.045990	0.199190	1.104802
C	-3.065098	0.128821	0.233634
C	-3.238781	1.428331	-0.419582
C	-1.489102	-0.900377	1.926455
C	-3.918128	-1.055962	-0.073019
C	-3.303584	-2.086631	-0.974517
C	-2.074065	-2.078759	-1.474420
H	3.627020	-0.194918	1.115089
H	2.297766	1.742476	1.444003
H	2.549155	2.197685	-2.308915
H	3.753066	0.936837	-2.538196
H	2.071210	0.504348	-2.301704
H	4.572373	1.987081	0.911286
H	5.245854	1.623963	-0.677077
H	4.225619	3.044625	-0.456755
H	1.554446	-1.194800	-0.974507
H	-1.789406	1.982308	2.217823
H	4.270262	-2.066710	1.524126
H	4.566126	-3.494376	0.539529
H	3.392843	-3.563089	1.833637
H	1.219266	-3.406813	-1.231370
H	1.595161	-4.378364	0.194333
H	2.730158	-4.319014	-1.135907
H	-1.567148	2.758975	-0.644917
H	-2.741813	3.275600	0.546440
H	-0.525406	-1.230146	1.527362
H	-1.310699	-0.573675	2.952099
H	-2.146956	-1.767451	1.944681
H	-4.860166	-0.723552	-0.518624
H	-4.206955	-1.552625	0.859025
H	-3.960430	-2.917592	-1.213071
H	-1.731874	-2.884425	-2.111154
H	-1.367715	-1.282814	-1.278102

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	1.337879
O1	C12	1.429957
O2	C10	1.209717
O3	C18	1.216953
C4	C5	1.496990
C4	C6	1.512460
C4	C8	1.511318
C4	C7	1.509323
C5	C6	1.538762
C5	H23	1.084021
C5	C9	1.473939
C6	H24	1.083568
C6	C10	1.470724
C7	H26	1.091457
C7	H25	1.091215
C7	H27	1.085411
C8	H30	1.091738
C8	H28	1.090579
C8	H29	1.091501
C9	C11	1.338574
C9	H31	1.083384
C11	C14	1.499860
C11	C13	1.497602
C12	H32	1.091928
C12	C16	1.507649
C12	C15	1.525990
C13	H33	1.087836
C13	H34	1.093076
C13	H35	1.092707
C14	H36	1.090549
C14	H37	1.092947
C14	H38	1.093152
C15	H39	1.089996
C15	C18	1.511025
C15	H40	1.091060
C16	C17	1.342560
C16	C19	1.481312
C17	C18	1.464781
C17	C20	1.491780
C19	H42	1.091104
C19	H41	1.093953
C19	H43	1.088541
C20	H45	1.094898
C20	C21	1.500880
C20	H44	1.093845
C21	C22	1.327284
C21	H46	1.085749
C22	H48	1.082127
C22	H47	1.082415

Solvation input


CPCM Dielectric	-0.03713394Eh
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	-965.41302690	Eh
Nuclear Repulsion	1885.71652524	Eh
Electronic Energy	-2851.12955214	Eh
One Electron Energy	-5058.49892773	Eh
Two Electron Energy	2207.36937559	Eh
Potential Energy	-1926.40593391	Eh
Kinetic Energy	960.99290700	Eh
Virial Ratio	2.00459953
Dispersion correction	-0.025643171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.76503	-17.75868	2.00635
y	-14.58666	13.91102	-0.67564
z	0.77163	1.89331	2.66494
μ [Debye]			8.65103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4130269	Eh
Final Single Point Energy	-965.43867007
CPCM Dielectric	-0.03713394	Eh
Nuclear Repulsion	1885.71652524	Eh
Dispersion correction	-0.025643171	Eh

Report data

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