Kinoprene_CONF224_octanol

Title:	Kinoprene_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350226
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_CONF224_octanol
O	3.861002	-2.589354	1.480537
O	3.677344	-1.780897	-0.593520
C	-3.741919	0.066071	0.297301
C	-2.945273	1.224183	0.908147
C	-3.186320	2.581069	0.245855
C	-2.503628	2.705980	-1.113039
C	-2.814135	3.991523	-1.881913
C	-3.093953	-1.292360	0.609930
C	-5.188598	0.078035	0.776182
C	-2.368697	5.239380	-1.127008
C	-2.169435	3.948366	-3.263290
C	-1.765099	-1.449899	-0.045476
C	-0.621548	-1.695752	0.602295
C	0.697292	-1.793627	-0.017117
C	0.785988	-1.623223	-1.499925
C	1.739381	-2.026471	0.810378
C	3.153414	-2.103097	0.447521
C	5.270349	-2.688610	1.315818
C	5.919519	-1.385929	1.386137
C	6.476550	-0.324946	1.464631
H	-3.746921	0.176232	-0.793652
H	-3.187741	1.284534	1.974721
H	-1.872952	1.008115	0.860674
H	-4.261171	2.763839	0.137390
H	-2.816705	3.364542	0.912481
H	-2.785592	1.854439	-1.741324
H	-1.418068	2.627463	-0.974712
H	-3.901199	4.047669	-2.018284
H	-3.759310	-2.083581	0.245538
H	-3.006640	-1.427184	1.692495
H	-5.781925	-0.689311	0.274955
H	-5.247437	-0.108358	1.851450
H	-5.671593	1.037699	0.583762
H	-2.558536	6.142398	-1.710995
H	-1.296701	5.206795	-0.913623
H	-2.890185	5.358165	-0.176222
H	-1.080380	3.890134	-3.187566
H	-2.504788	3.081237	-3.836373
H	-2.408985	4.839560	-3.847014
H	-1.761804	-1.328645	-1.125431
H	-0.650152	-1.807809	1.682759
H	0.517772	-0.602315	-1.780078
H	0.075136	-2.283168	-1.998744
H	1.772236	-1.830084	-1.897423
H	1.528213	-2.170694	1.863896
H	5.529045	-3.193973	0.383122
H	5.614560	-3.317512	2.136966
H	6.969493	0.619002	1.530959

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	1.422407
O1	C17	1.343223
O2	C17	1.209166
C3	C8	1.537183
C3	H21	1.096512
C3	C9	1.523926
C3	C4	1.532645
C4	H23	1.094902
C4	C5	1.529011
C4	H22	1.095451
C5	H25	1.093085
C5	H24	1.095662
C5	C6	1.525865
C6	C7	1.529772
C6	H26	1.095157
C6	H27	1.097151
C7	H28	1.097022
C7	C11	1.525026
C7	C10	1.524941
C8	H30	1.094417
C8	H29	1.096135
C8	C12	1.490043
C9	H32	1.092889
C9	H31	1.091827
C9	H33	1.091451
C10	H34	1.092026
C10	H36	1.090896
C10	H35	1.093513
C11	H38	1.092153
C11	H39	1.091945
C11	H37	1.093236
C12	C13	1.337071
C12	H40	1.086746
C13	C14	1.460339
C13	H41	1.086636
C14	C16	1.350894
C14	C15	1.495200
C15	H42	1.092098
C15	H44	1.083273
C15	H43	1.090715
C16	H45	1.084109
C16	C17	1.461857
C18	H47	1.090084
C18	H46	1.091896
C18	C19	1.457170
C19	C20	1.200887
C20	H48	1.066972

Solvation input


CPCM Dielectric	-0.02218307Eh
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	-853.24619525	Eh
Nuclear Repulsion	1456.65700609	Eh
Electronic Energy	-2309.90320135	Eh
One Electron Energy	-4047.79223871	Eh
Two Electron Energy	1737.88903736	Eh
Potential Energy	-1702.39456531	Eh
Kinetic Energy	849.14837006	Eh
Virial Ratio	2.00482581
Dispersion correction	-0.019170666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.29801	36.98125	-1.31676
y	24.93024	-25.11708	-0.18684
z	-9.55504	9.96357	0.40853
μ [Debye]			3.53635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24619525	Eh
Final Single Point Energy	-853.26536592
CPCM Dielectric	-0.02218307	Eh
Nuclear Repulsion	1456.65700609	Eh
Dispersion correction	-0.019170666	Eh

Report data

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