Kinoprene_CONF185_octanol

Title:	Kinoprene_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350244
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_CONF185_octanol
O	4.007195	-0.644059	0.594207
O	3.473811	-2.523844	-0.487488
C	-4.113219	-0.511591	-0.024331
C	-3.530300	0.537178	-0.977440
C	-3.027134	1.819839	-0.323769
C	-2.457332	2.799464	-1.344106
C	-1.877648	4.084114	-0.748662
C	-3.090630	-1.010350	1.007560
C	-5.370418	-0.021100	0.685358
C	-1.150084	4.887346	-1.821211
C	-2.945997	4.940914	-0.077279
C	-1.857413	-1.573472	0.390486
C	-0.619082	-1.139777	0.650565
C	0.608222	-1.694603	0.087221
C	0.477175	-2.812405	-0.896475
C	1.769553	-1.141375	0.501103
C	3.124291	-1.543407	0.127807
C	5.386413	-0.892879	0.349559
C	5.909898	-1.957132	1.196065
C	6.355781	-2.814281	1.908856
H	-4.397772	-1.372734	-0.640632
H	-2.710887	0.084487	-1.546529
H	-4.297006	0.792550	-1.717010
H	-3.840527	2.292995	0.232930
H	-2.250149	1.586118	0.411676
H	-3.232956	3.063747	-2.073352
H	-1.670832	2.290424	-1.912805
H	-1.142330	3.798469	0.013818
H	-3.569925	-1.796901	1.602109
H	-2.831956	-0.210789	1.707067
H	-5.830715	-0.822229	1.267278
H	-5.158061	0.798013	1.375074
H	-6.116142	0.334471	-0.028554
H	-1.834368	5.197995	-2.615103
H	-0.351613	4.304569	-2.285177
H	-0.697500	5.791152	-1.407964
H	-3.716928	5.238170	-0.793442
H	-3.442661	4.420319	0.742914
H	-2.515938	5.854923	0.337612
H	-2.010087	-2.392355	-0.307605
H	-0.493700	-0.320089	1.352994
H	-0.198478	-2.523645	-1.703317
H	0.037957	-3.689622	-0.416766
H	1.420935	-3.109644	-1.337123
H	1.714776	-0.308695	1.193066
H	5.894775	0.043855	0.579106
H	5.570937	-1.118124	-0.703305
H	6.746462	-3.580294	2.541014

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	1.422676
O1	C17	1.343829
O2	C17	1.209136
C3	C4	1.532360
C3	H21	1.096524
C3	C9	1.524726
C3	C8	1.535984
C4	H23	1.095453
C4	H22	1.095550
C4	C5	1.525018
C5	C6	1.524935
C5	H25	1.095085
C5	H24	1.093343
C6	C7	1.530004
C6	H26	1.096922
C6	H27	1.095957
C7	C11	1.525199
C7	H28	1.097115
C7	C10	1.524760
C8	C12	1.489534
C8	H29	1.096300
C8	H30	1.093398
C9	H31	1.091930
C9	H33	1.091882
C9	H32	1.091673
C10	H34	1.093166
C10	H36	1.092003
C10	H35	1.091993
C11	H38	1.091060
C11	H39	1.092015
C11	H37	1.093428
C12	H40	1.086835
C12	C13	1.337608
C13	H41	1.086745
C13	C14	1.459953
C14	C16	1.351314
C14	C15	1.494762
C15	H44	1.083146
C15	H42	1.091276
C15	H43	1.092036
C16	C17	1.461607
C16	H45	1.084052
C18	H46	1.090227
C18	H47	1.092386
C18	C19	1.457135
C19	C20	1.200661
C20	H48	1.067254

Solvation input


CPCM Dielectric	-0.02216243Eh
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	-853.24722782	Eh
Nuclear Repulsion	1465.55965479	Eh
Electronic Energy	-2318.80688262	Eh
One Electron Energy	-4065.54418582	Eh
Two Electron Energy	1746.73730320	Eh
Potential Energy	-1702.39524128	Eh
Kinetic Energy	849.14801345	Eh
Virial Ratio	2.00482744
Dispersion correction	-0.019365881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.42389	37.22854	-1.19534
y	23.29910	-22.67614	0.62296
z	-6.11569	6.34852	0.23283
μ [Debye]			3.47691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24722782	Eh
Final Single Point Energy	-853.2665937
CPCM Dielectric	-0.02216243	Eh
Nuclear Repulsion	1465.55965479	Eh
Dispersion correction	-0.019365881	Eh

Report data

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