Kinoprene_CONF141_octanol

Title:	Kinoprene_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350262
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_CONF141_octanol
O	3.686072	-0.447621	-0.023459
O	3.101083	-2.235019	1.180730
C	-4.316769	-0.293170	-0.400172
C	-3.695027	0.861824	0.386054
C	-2.937558	1.882080	-0.455005
C	-2.343746	3.003397	0.389568
C	-1.555421	4.056814	-0.392094
C	-3.276763	-1.078363	-1.223055
C	-5.105932	-1.210050	0.527969
C	-1.134461	5.195090	0.530537
C	-0.333611	3.464722	-1.087555
C	-2.126041	-1.576852	-0.415263
C	-0.859940	-1.196567	-0.620236
C	0.300570	-1.636994	0.148594
C	0.075555	-2.635193	1.238260
C	1.486714	-1.079864	-0.181137
C	2.792840	-1.349762	0.417266
C	5.027089	-0.579520	0.432994
C	5.727897	-1.663178	-0.243802
C	6.319515	-2.533877	-0.821135
H	-5.021841	0.130899	-1.124429
H	-4.491864	1.373428	0.936998
H	-3.021245	0.454726	1.149415
H	-2.139593	1.381187	-1.007356
H	-3.608953	2.306545	-1.210228
H	-1.687485	2.569612	1.154276
H	-3.152838	3.500633	0.936379
H	-2.217171	4.471958	-1.162330
H	-2.906328	-0.461587	-2.044847
H	-3.784856	-1.932387	-1.684618
H	-5.900414	-0.660470	1.036584
H	-5.575264	-2.028538	-0.021641
H	-4.473805	-1.651347	1.301841
H	-0.467026	4.835675	1.318252
H	-1.995370	5.659164	1.016326
H	-0.604314	5.978281	-0.015289
H	-0.600116	2.715832	-1.834807
H	0.240484	4.238200	-1.601914
H	0.335143	2.986000	-0.366649
H	-2.358523	-2.276361	0.382269
H	-0.655841	-0.492951	-1.422964
H	0.977546	-2.889466	1.781304
H	-0.344099	-3.555594	0.827755
H	-0.653882	-2.250322	1.953321
H	1.493491	-0.337261	-0.971001
H	5.069592	-0.714559	1.516045
H	5.508045	0.371071	0.201672
H	6.845892	-3.313599	-1.325618

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	1.422699
O1	C17	1.343860
O2	C17	1.208954
C3	C4	1.529289
C3	C8	1.541193
C3	H21	1.096134
C3	C9	1.524760
C4	C5	1.523831
C4	H22	1.095549
C4	H23	1.096554
C5	C6	1.524227
C5	H25	1.096040
C5	H24	1.092123
C6	H27	1.095845
C6	H26	1.097099
C6	C7	1.530405
C7	H28	1.097051
C7	C10	1.524509
C7	C11	1.525470
C8	H29	1.092235
C8	C12	1.491704
C8	H30	1.095699
C9	H32	1.091909
C9	H33	1.092339
C9	H31	1.091755
C10	H35	1.092026
C10	H36	1.091957
C10	H34	1.093226
C11	H39	1.093669
C11	H38	1.091979
C11	H37	1.090984
C12	C13	1.337775
C12	H40	1.086010
C13	C14	1.460089
C13	H41	1.086786
C14	C16	1.351316
C14	C15	1.494793
C15	H42	1.083116
C15	H44	1.091566
C15	H43	1.091678
C16	C17	1.461813
C16	H45	1.084154
C18	H46	1.092264
C18	H47	1.090161
C18	C19	1.457223
C19	C20	1.200601
C20	H48	1.067493

Solvation input


CPCM Dielectric	-0.02213457Eh
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	-853.24667660	Eh
Nuclear Repulsion	1495.76296547	Eh
Electronic Energy	-2349.00964206	Eh
One Electron Energy	-4125.94020131	Eh
Two Electron Energy	1776.93055925	Eh
Potential Energy	-1702.39435627	Eh
Kinetic Energy	849.14767967	Eh
Virial Ratio	2.00482719
Dispersion correction	-0.020274649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.06582	31.81780	-1.24802
y	19.37023	-18.69561	0.67462
z	0.03927	-0.50104	-0.46177
μ [Debye]			3.79223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2466766	Eh
Final Single Point Energy	-853.26695124
CPCM Dielectric	-0.02213457	Eh
Nuclear Repulsion	1495.76296547	Eh
Dispersion correction	-0.020274649	Eh

Report data

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