Kinoprene_CONF227_octanol

Title:	Kinoprene_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350223
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_CONF227_octanol
O	3.839232	-2.542876	1.474631
O	3.646039	-1.780579	-0.616077
C	-3.759952	0.062763	0.296224
C	-2.955562	1.206135	0.924930
C	-3.165428	2.568020	0.262996
C	-2.452643	2.687073	-1.080818
C	-2.724150	3.981411	-1.848983
C	-3.125297	-1.305427	0.594302
C	-5.208197	0.082253	0.770151
C	-2.262017	5.216084	-1.082697
C	-2.060274	3.929553	-3.220799
C	-1.797275	-1.466767	-0.061747
C	-0.652408	-1.703890	0.587098
C	0.665903	-1.800407	-0.033502
C	0.748224	-1.651090	-1.518927
C	1.711289	-2.016555	0.794446
C	3.125320	-2.088274	0.431134
C	5.249817	-2.631611	1.309961
C	5.886720	-1.321486	1.348190
C	6.422244	-0.248541	1.403101
H	-3.760292	0.187004	-0.793272
H	-3.214546	1.266460	1.987570
H	-1.885985	0.974560	0.894278
H	-4.235478	2.764663	0.132396
H	-2.800081	3.344822	0.939719
H	-2.736940	1.843306	-1.718568
H	-1.371672	2.588512	-0.920834
H	-3.807628	4.061829	-2.000955
H	-3.797661	-2.086239	0.220667
H	-3.039972	-1.452294	1.675438
H	-5.272921	-0.118837	1.842473
H	-5.680420	1.049708	0.589917
H	-5.807713	-0.671653	0.256067
H	-1.194137	5.158827	-0.854045
H	-2.794339	5.342887	-0.138991
H	-2.422990	6.125413	-1.665575
H	-0.973929	3.846592	-3.130039
H	-2.406633	3.072622	-3.802602
H	-2.271490	4.828325	-3.803836
H	-1.794434	-1.353190	-1.142520
H	-0.680123	-1.807780	1.668384
H	0.441039	-0.645997	-1.816032
H	0.061376	-2.346033	-2.004671
H	1.741234	-1.828121	-1.913800
H	1.503135	-2.146919	1.850393
H	5.512329	-3.156555	0.388639
H	5.601979	-3.237735	2.144833
H	6.894593	0.707170	1.452137

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	1.422934
O1	C17	1.343585
O2	C17	1.209328
C3	C8	1.537394
C3	H21	1.096557
C3	C9	1.523942
C3	C4	1.532845
C4	H23	1.094788
C4	C5	1.528702
C4	H22	1.095407
C5	H25	1.093094
C5	H24	1.095779
C5	C6	1.525802
C6	C7	1.529413
C6	H26	1.095213
C6	H27	1.097182
C7	H28	1.097036
C7	C11	1.524893
C7	C10	1.524854
C8	H30	1.094397
C8	H29	1.096058
C8	C12	1.489991
C9	H31	1.092932
C9	H33	1.091822
C9	H32	1.091535
C10	H36	1.092034
C10	H35	1.090883
C10	H34	1.093585
C11	H38	1.092149
C11	H39	1.091941
C11	H37	1.093282
C12	C13	1.337142
C12	H40	1.086728
C13	C14	1.460275
C13	H41	1.086619
C14	C16	1.350944
C14	C15	1.495179
C15	H42	1.092175
C15	H44	1.083205
C15	H43	1.091171
C16	H45	1.084134
C16	C17	1.461719
C18	H47	1.090145
C18	H46	1.092389
C18	C19	1.457235
C19	C20	1.200422
C20	H48	1.067193

Solvation input


CPCM Dielectric	-0.02216052Eh
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	-853.24612733	Eh
Nuclear Repulsion	1459.20711622	Eh
Electronic Energy	-2312.45324355	Eh
One Electron Energy	-4052.89727115	Eh
Two Electron Energy	1740.44402760	Eh
Potential Energy	-1702.39370715	Eh
Kinetic Energy	849.14757982	Eh
Virial Ratio	2.00482666
Dispersion correction	-0.019215828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.87660	36.55582	-1.32078
y	24.67970	-24.85768	-0.17798
z	-9.29013	9.70875	0.41862
μ [Debye]			3.55067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24612733	Eh
Final Single Point Energy	-853.26534316
CPCM Dielectric	-0.02216052	Eh
Nuclear Repulsion	1459.20711622	Eh
Dispersion correction	-0.019215828	Eh

Report data

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