Allethrin_CONF78_water

Title:	Allethrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453462
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_CONF78_water
O	0.332878	0.598167	-0.303642
O	-0.630152	-0.224603	1.545508
O	4.621558	2.247398	-0.826805
C	-2.635021	-1.380115	-0.584733
C	-3.253004	-0.213064	0.123180
C	-1.874781	-0.065795	-0.492006
C	-2.202813	-2.575635	0.229097
C	-3.128176	-1.756238	-1.960616
C	-4.373719	0.565591	-0.442301
C	-0.693978	0.077440	0.375292
C	-5.496192	0.879902	0.211247
C	1.590571	0.782607	0.353175
C	-6.564795	1.705667	-0.436927
C	-5.768743	0.462395	1.630495
C	2.292498	2.021066	-0.183432
C	2.524156	-0.360530	0.040523
C	3.699121	0.076548	-0.440317
C	3.679482	1.538613	-0.528262
C	2.144396	-1.761679	0.336682
C	4.906374	-0.728999	-0.774922
C	5.767641	-1.072995	0.405628
C	5.503927	-0.812860	1.680371
H	-3.247810	-0.299436	1.204875
H	-1.821397	0.490129	-1.421468
H	-1.982682	-2.336855	1.266810
H	-3.001774	-3.319083	0.231119
H	-1.319370	-3.047888	-0.205940
H	-3.362112	-0.890978	-2.579271
H	-2.375403	-2.345073	-2.487794
H	-4.030646	-2.365921	-1.884217
H	-4.257511	0.914237	-1.464205
H	1.440246	0.851622	1.432654
H	-6.290795	2.018267	-1.444396
H	-7.505265	1.151923	-0.497301
H	-6.775541	2.603758	0.149914
H	-5.276410	1.128572	2.342373
H	-6.835106	0.500877	1.850888
H	-5.426902	-0.548891	1.845556
H	2.324835	2.841813	0.533294
H	1.809342	2.395285	-1.089386
H	2.923676	-2.465854	0.052155
H	1.226983	-2.045746	-0.184136
H	1.950777	-1.881736	1.404983
H	4.615470	-1.659194	-1.272137
H	5.516171	-0.193450	-1.507693
H	6.685801	-1.595443	0.155677
H	6.195468	-1.106349	2.459123
H	4.611783	-0.287047	1.998979

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	1.336616
O1	C12	1.430810
O2	C10	1.210252
O3	C18	1.216146
C4	C6	1.521184
C4	C5	1.498350
C4	C8	1.509213
C4	C7	1.509434
C5	C6	1.516457
C5	H23	1.085150
C5	C9	1.477185
C6	C10	1.472079
C6	H24	1.084344
C7	H26	1.091356
C7	H25	1.087346
C7	H27	1.092132
C8	H28	1.089098
C8	H30	1.091789
C8	H29	1.091472
C9	H31	1.085977
C9	C11	1.336361
C11	C13	1.497975
C11	C14	1.504281
C12	C15	1.521325
C12	H32	1.092079
C12	C16	1.508673
C13	H35	1.093327
C13	H33	1.089857
C13	H34	1.093051
C14	H36	1.092224
C14	H37	1.089580
C14	H38	1.088947
C15	H39	1.090123
C15	H40	1.092809
C15	C18	1.508441
C16	C19	1.481603
C16	C17	1.342679
C17	C18	1.464839
C17	C20	1.489405
C19	H43	1.092323
C19	H41	1.088161
C19	H42	1.092516
C20	H44	1.094126
C20	C21	1.501270
C20	H45	1.093443
C21	H46	1.085562
C21	C22	1.327473
C22	H48	1.083472
C22	H47	1.082044

Solvation input


CPCM Dielectric	-0.03663689Eh
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	-965.41803804	Eh
Nuclear Repulsion	1783.30375211	Eh
Electronic Energy	-2748.72179015	Eh
One Electron Energy	-4852.71350814	Eh
Two Electron Energy	2103.99171799	Eh
Potential Energy	-1926.41499805	Eh
Kinetic Energy	960.99696000	Eh
Virial Ratio	2.00460051
Dispersion correction	-0.022880555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.49753	20.68764	-1.80989
y	-10.65452	9.18474	-1.46977
z	0.67676	-1.14210	-0.46533
μ [Debye]			6.04310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41803804	Eh
Final Single Point Energy	-965.4409186
CPCM Dielectric	-0.03663689	Eh
Nuclear Repulsion	1783.30375211	Eh
Dispersion correction	-0.022880555	Eh

Report data

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