Kinoprene_CONF10_octanol

Title:	Kinoprene_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350294
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_CONF10_octanol
O	3.235797	-1.315377	1.228720
O	2.839273	-1.424418	-0.965386
C	-4.349419	-0.035513	0.067116
C	-3.413229	1.085286	0.546222
C	-2.337423	1.513080	-0.449309
C	-1.373325	2.534606	0.143828
C	-0.214123	2.940278	-0.771070
C	-3.808128	-1.438739	0.409121
C	-5.739187	0.118304	0.676536
C	0.509325	4.156587	-0.202142
C	0.774513	1.797676	-0.986927
C	-2.491921	-1.733054	-0.218927
C	-1.337264	-1.810398	0.451304
C	-0.023200	-1.893500	-0.175294
C	0.036870	-2.198059	-1.638789
C	1.042338	-1.626376	0.611474
C	2.423293	-1.466169	0.169419
C	4.609063	-1.061122	0.953661
C	4.819321	0.283206	0.431125
C	4.996703	1.397572	0.020751
H	-4.449600	0.034541	-1.022826
H	-4.013106	1.967518	0.794078
H	-2.941143	0.779770	1.487669
H	-1.783911	0.640857	-0.799983
H	-2.819448	1.940599	-1.335242
H	-0.957732	2.141550	1.079963
H	-1.939835	3.431022	0.420300
H	-0.631952	3.220226	-1.746064
H	-4.539329	-2.179701	0.068657
H	-3.736759	-1.534005	1.496896
H	-6.192574	1.069059	0.391111
H	-6.412051	-0.677992	0.352214
H	-5.696140	0.089318	1.768152
H	1.335801	4.469463	-0.843583
H	0.926195	3.939378	0.784945
H	-0.163196	5.010050	-0.093924
H	0.310294	0.923708	-1.445956
H	1.595036	2.103858	-1.639153
H	1.214411	1.480057	-0.037549
H	-2.496033	-1.822372	-1.301725
H	-1.349881	-1.692004	1.531242
H	-0.658046	-3.001639	-1.885632
H	1.025336	-2.491590	-1.972265
H	-0.265667	-1.324980	-2.223865
H	0.869289	-1.450676	1.667048
H	5.022587	-1.806206	0.270172
H	5.121877	-1.170564	1.909116
H	5.156123	2.386502	-0.347397

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	1.423433
O1	C17	1.343510
O2	C17	1.209365
C3	C9	1.525289
C3	H21	1.096776
C3	C8	1.542403
C3	C4	1.536940
C4	H23	1.096598
C4	H22	1.095271
C4	C5	1.526908
C5	H24	1.090927
C5	H25	1.095444
C5	C6	1.524733
C6	H27	1.095870
C6	H26	1.097069
C6	C7	1.531456
C7	C11	1.526281
C7	C10	1.525275
C7	H28	1.097071
C8	H30	1.094269
C8	H29	1.095260
C8	C12	1.487772
C9	H31	1.091312
C9	H32	1.091796
C9	H33	1.092849
C10	H35	1.093298
C10	H36	1.091968
C10	H34	1.091971
C11	H38	1.091973
C11	H37	1.090884
C11	H39	1.093486
C12	H40	1.086483
C12	C13	1.337320
C13	H41	1.086482
C13	C14	1.458182
C14	C15	1.496056
C14	C16	1.351196
C15	H44	1.093668
C15	H43	1.083712
C15	H42	1.090679
C16	H45	1.083999
C16	C17	1.458806
C18	C19	1.457556
C18	H46	1.092387
C18	H47	1.089885
C19	C20	1.200701
C20	H48	1.067207

Solvation input


CPCM Dielectric	-0.02276876Eh
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	-853.24382141	Eh
Nuclear Repulsion	1565.14187210	Eh
Electronic Energy	-2418.38569352	Eh
One Electron Energy	-4265.12174435	Eh
Two Electron Energy	1846.73605083	Eh
Potential Energy	-1702.39719422	Eh
Kinetic Energy	849.15337280	Eh
Virial Ratio	2.00481709
Dispersion correction	-0.023518276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.42198	25.20391	-1.21807
y	15.07739	-15.12639	-0.04900
z	-2.69238	3.13985	0.44747
μ [Debye]			3.30074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24382141	Eh
Final Single Point Energy	-853.26733969
CPCM Dielectric	-0.02276876	Eh
Nuclear Repulsion	1565.1418721	Eh
Dispersion correction	-0.023518276	Eh

Report data

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