Kinoprene_CONF234_water

Title:	Kinoprene_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350003
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF234_water
O	3.230758	-0.782352	1.135633
O	2.843300	-1.857586	-0.786220
C	-4.320202	-0.207645	-0.562625
C	-3.227948	0.704722	-1.129734
C	-2.488650	1.573738	-0.109548
C	-1.079709	1.926370	-0.579030
C	-0.209197	2.631518	0.460857
C	-3.781645	-1.201689	0.489461
C	-5.485310	0.582043	0.019352
C	1.241370	2.686116	-0.007128
C	-0.722316	4.029799	0.784526
C	-2.500879	-1.831384	0.060614
C	-1.328739	-1.574198	0.652067
C	-0.018850	-1.953065	0.140744
C	0.053880	-2.918547	-0.998732
C	1.041755	-1.336359	0.709946
C	2.421549	-1.389491	0.248228
C	4.598807	-0.628334	0.772537
C	4.769006	0.400991	-0.245724
C	4.911565	1.270073	-1.062450
H	-4.700360	-0.800000	-1.402083
H	-2.498709	0.079871	-1.654613
H	-3.671397	1.341683	-1.901151
H	-3.064073	2.480401	0.095049
H	-2.409144	1.051830	0.848169
H	-1.130369	2.540564	-1.486366
H	-0.578415	0.997281	-0.873604
H	-0.242384	2.033698	1.380661
H	-4.543759	-1.970012	0.651695
H	-3.639582	-0.693570	1.446827
H	-5.917971	1.253487	-0.724574
H	-6.280574	-0.079689	0.367937
H	-5.171082	1.189772	0.870591
H	1.883467	3.171360	0.730383
H	1.332899	3.246073	-0.941407
H	1.641862	1.684984	-0.182674
H	-1.740116	4.014730	1.177091
H	-0.094300	4.520516	1.530546
H	-0.723803	4.659736	-0.109107
H	-2.542263	-2.454088	-0.828579
H	-1.323677	-0.925505	1.523658
H	-0.101563	-2.401829	-1.948412
H	-0.727900	-3.671601	-0.913156
H	1.007387	-3.432878	-1.053785
H	0.859597	-0.683682	1.555928
H	5.035204	-1.572409	0.440303
H	5.112636	-0.333091	1.686947
H	5.043050	2.037805	-1.792073

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	C17	1.345706
O1	C18	1.423769
O2	C17	1.211226
C3	C9	1.523083
C3	H21	1.095488
C3	C8	1.544361
C3	C4	1.532007
C4	C5	1.530533
C4	H23	1.094281
C4	H22	1.094407
C5	H25	1.093586
C5	H24	1.093165
C5	C6	1.526394
C6	H26	1.096841
C6	H27	1.096027
C6	C7	1.528525
C7	C11	1.524219
C7	H28	1.097511
C7	C10	1.525167
C8	H30	1.093122
C8	H29	1.094284
C8	C12	1.490231
C9	H33	1.092100
C9	H31	1.091539
C9	H32	1.091717
C10	H36	1.092463
C10	H34	1.091638
C10	H35	1.093072
C11	H38	1.091674
C11	H39	1.093345
C11	H37	1.090986
C12	H40	1.086341
C12	C13	1.337862
C13	H41	1.086508
C13	C14	1.456297
C14	C15	1.495276
C14	C16	1.352479
C15	H44	1.084778
C15	H42	1.092269
C15	H43	1.088850
C16	C17	1.455966
C16	H45	1.083907
C18	H47	1.089649
C18	H46	1.091833
C18	C19	1.457852
C19	C20	1.201111
C20	H48	1.067263

Solvation input


CPCM Dielectric	-0.02719602Eh
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	-853.23007380	Eh
Nuclear Repulsion	1573.73707909	Eh
Electronic Energy	-2426.96715289	Eh
One Electron Energy	-4282.22161280	Eh
Two Electron Energy	1855.25445991	Eh
Potential Energy	-1702.39235865	Eh
Kinetic Energy	849.16228485	Eh
Virial Ratio	2.00479036
Dispersion correction	-0.024122798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.73807	25.41027	-1.32780
y	15.37918	-15.22187	0.15731
z	-1.38745	1.93843	0.55098
μ [Debye]			3.67583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2300738	Eh
Final Single Point Energy	-853.2541966
CPCM Dielectric	-0.02719602	Eh
Nuclear Repulsion	1573.73707909	Eh
Dispersion correction	-0.024122798	Eh

Report data

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