Kinoprene_CONF440_octanol

Title:	Kinoprene_CONF440_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350159
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_CONF440_octanol
O	4.984277	-1.785194	0.157047
O	3.728107	-3.540240	0.731049
C	-2.800583	0.516209	0.356688
C	-3.865183	1.561375	0.005499
C	-3.368952	2.999103	-0.109786
C	-4.492417	4.017506	-0.295983
C	-5.369668	3.834421	-1.537037
C	-1.734731	0.401385	-0.745038
C	-2.166736	0.763904	1.721436
C	-6.466254	4.892823	-1.562323
C	-4.556383	3.877037	-2.825591
C	-0.825437	-0.759957	-0.533577
C	0.499516	-0.664049	-0.380933
C	1.405178	-1.780465	-0.125500
C	0.815627	-3.152637	-0.050524
C	2.713535	-1.477256	0.021359
C	3.802957	-2.397853	0.341204
C	6.158429	-2.527951	0.465871
C	6.358950	-2.662884	1.902591
C	6.544001	-2.755492	3.085197
H	-3.319161	-0.448880	0.405372
H	-4.342609	1.261087	-0.932737
H	-4.651412	1.519910	0.767839
H	-2.819106	3.271407	0.795807
H	-2.649835	3.086019	-0.929457
H	-4.055212	5.022391	-0.325348
H	-5.134383	3.996854	0.592054
H	-5.858606	2.855446	-1.477268
H	-1.151536	1.323863	-0.810162
H	-2.244873	0.278440	-1.707844
H	-1.527140	1.648855	1.722926
H	-2.930191	0.906776	2.489027
H	-1.548079	-0.078793	2.034831
H	-7.134389	4.757315	-2.415337
H	-6.043676	5.898642	-1.633052
H	-7.079081	4.857368	-0.658897
H	-4.013774	4.821894	-2.918187
H	-3.822634	3.070661	-2.879487
H	-5.200888	3.783117	-3.702008
H	-1.307941	-1.732642	-0.487599
H	0.957367	0.320311	-0.426301
H	0.131916	-3.226353	0.797559
H	1.558636	-3.934319	0.050764
H	0.227966	-3.357465	-0.946666
H	3.011527	-0.441995	-0.100548
H	6.982166	-1.963411	0.029233
H	6.145437	-3.511267	-0.009416
H	6.707982	-2.842568	4.135753

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	C18	1.423268
O1	C17	1.343422
O2	C17	1.209392
C3	C8	1.537213
C3	C4	1.532670
C3	C9	1.525009
C3	H21	1.096672
C4	H23	1.095919
C4	C5	1.525319
C4	H22	1.094712
C5	H24	1.093882
C5	H25	1.093867
C5	C6	1.527739
C6	H27	1.095973
C6	H26	1.096268
C6	C7	1.530786
C7	C10	1.524256
C7	C11	1.524342
C7	H28	1.095913
C8	C12	1.490049
C8	H29	1.093308
C8	H30	1.096520
C9	H32	1.092004
C9	H31	1.091890
C9	H33	1.091371
C10	H36	1.092242
C10	H35	1.093273
C10	H34	1.091971
C11	H39	1.091932
C11	H37	1.093505
C11	H38	1.091574
C12	C13	1.337161
C12	H40	1.086757
C13	C14	1.460087
C13	H41	1.086577
C14	C16	1.351037
C14	C15	1.495342
C15	H43	1.083212
C15	H44	1.091041
C15	H42	1.091851
C16	H45	1.084171
C16	C17	1.461725
C18	H46	1.089909
C18	C19	1.456908
C18	H47	1.092235
C19	C20	1.200574
C20	H48	1.066836

Solvation input


CPCM Dielectric	-0.02229528Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24582163	Eh
Nuclear Repulsion	1420.79525826	Eh
Electronic Energy	-2274.04107989	Eh
One Electron Energy	-3975.96760738	Eh
Two Electron Energy	1701.92652750	Eh
Potential Energy	-1702.39445751	Eh
Kinetic Energy	849.14863588	Eh
Virial Ratio	2.00482505
Dispersion correction	-0.019247327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.78571	46.87799	-0.90772
y	28.90409	-28.05391	0.85019
z	-8.22651	7.69137	-0.53514
μ [Debye]			3.44144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24582163	Eh
Final Single Point Energy	-853.26506896
CPCM Dielectric	-0.02229528	Eh
Nuclear Repulsion	1420.79525826	Eh
Dispersion correction	-0.019247327	Eh

Report data

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