Kinoprene_CONF517_octanol

Title:	Kinoprene_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350140
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_CONF517_octanol
O	3.307190	-2.697478	1.226294
O	3.708737	-1.084037	-0.264180
C	-3.509482	0.039064	1.318823
C	-2.950678	1.381009	0.843065
C	-3.189383	1.696493	-0.628185
C	-2.632318	3.059421	-1.022364
C	-2.848910	3.451019	-2.485238
C	-2.949318	-1.153141	0.519931
C	-3.281401	-0.133178	2.816875
C	-2.381574	4.883125	-2.722195
C	-2.146227	2.499083	-3.447775
C	-1.458738	-1.195921	0.479626
C	-0.739985	-1.168436	-0.646073
C	0.724987	-1.138019	-0.717184
C	1.247194	-0.337601	-1.867938
C	1.460120	-1.806682	0.193841
C	2.916586	-1.789952	0.315607
C	4.699400	-2.784793	1.506552
C	5.175272	-1.656430	2.296705
C	5.558214	-0.742363	2.974353
H	-4.592109	0.043465	1.147385
H	-3.392912	2.175623	1.453958
H	-1.873780	1.415374	1.047380
H	-2.733288	0.921471	-1.248636
H	-4.264140	1.663838	-0.841211
H	-1.556913	3.085551	-0.805695
H	-3.085327	3.824509	-0.381924
H	-3.925635	3.408798	-2.691129
H	-3.342644	-1.143699	-0.499010
H	-3.318862	-2.075754	0.982009
H	-3.755334	0.673642	3.379383
H	-3.699321	-1.074024	3.180323
H	-2.219926	-0.122475	3.074646
H	-1.310460	4.985054	-2.528564
H	-2.900796	5.588363	-2.069787
H	-2.559233	5.198744	-3.752412
H	-2.282908	2.814827	-4.484186
H	-1.070254	2.469635	-3.254052
H	-2.521614	1.477495	-3.373287
H	-0.942139	-1.217014	1.435820
H	-1.260096	-1.082347	-1.597125
H	0.772658	-0.684067	-2.789301
H	2.322070	-0.384312	-1.996028
H	0.957003	0.710057	-1.752176
H	0.944616	-2.424429	0.919330
H	5.286149	-2.882578	0.590309
H	4.823062	-3.707240	2.074212
H	5.899536	0.076595	3.566968

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	1.422820
O1	C17	1.343699
O2	C17	1.209120
C3	H21	1.096126
C3	C9	1.525073
C3	C8	1.540573
C3	C4	1.529518
C4	H23	1.096647
C4	H22	1.095524
C4	C5	1.523511
C5	H25	1.096152
C5	C6	1.524228
C5	H24	1.092539
C6	C7	1.529791
C6	H27	1.095783
C6	H26	1.097326
C7	C10	1.524952
C7	H28	1.097046
C7	C11	1.525262
C8	H29	1.092262
C8	H30	1.096035
C8	C12	1.491738
C9	H33	1.092378
C9	H31	1.091781
C9	H32	1.091761
C10	H36	1.092028
C10	H35	1.092057
C10	H34	1.093237
C11	H37	1.092027
C11	H39	1.090920
C11	H38	1.093670
C12	C13	1.335874
C12	H40	1.087026
C13	C14	1.467012
C13	H41	1.087394
C14	C15	1.495862
C14	C16	1.348146
C15	H44	1.093252
C15	H42	1.092764
C15	H43	1.083489
C16	H45	1.083370
C16	C17	1.461643
C18	C19	1.457395
C18	H47	1.090155
C18	H46	1.092400
C19	C20	1.200571
C20	H48	1.066951

Solvation input


CPCM Dielectric	-0.02222119Eh
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	-853.24323364	Eh
Nuclear Repulsion	1490.94571973	Eh
Electronic Energy	-2344.18895337	Eh
One Electron Energy	-4116.39403530	Eh
Two Electron Energy	1772.20508192	Eh
Potential Energy	-1702.38753951	Eh
Kinetic Energy	849.14430587	Eh
Virial Ratio	2.00482713
Dispersion correction	-0.020410809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.35638	31.93223	-1.42415
y	22.14604	-22.49468	-0.34863
z	-10.58418	10.78228	0.19811
μ [Debye]			3.76066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24323364	Eh
Final Single Point Energy	-853.26364445
CPCM Dielectric	-0.02222119	Eh
Nuclear Repulsion	1490.94571973	Eh
Dispersion correction	-0.020410809	Eh

Report data

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