Kinoprene_CONF127_octanol

Title:	Kinoprene_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350273
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_CONF127_octanol
O	3.546616	-1.207839	1.217119
O	3.088902	-2.169089	-0.746161
C	-4.321409	-0.347506	-0.333731
C	-3.440899	0.692317	-1.034442
C	-2.780824	1.727321	-0.129660
C	-1.827892	2.627852	-0.907150
C	-1.107045	3.688702	-0.073634
C	-3.551631	-1.171041	0.715350
C	-5.561390	0.273703	0.297750
C	-0.173980	3.070006	0.963354
C	-0.329943	4.635247	-0.982270
C	-2.283683	-1.743236	0.181279
C	-1.071688	-1.451819	0.666890
C	0.200661	-1.913113	0.121078
C	0.165372	-2.866087	-1.030501
C	1.319414	-1.421069	0.697438
C	2.698485	-1.664083	0.280605
C	4.939257	-1.347213	0.960371
C	5.413556	-0.406449	-0.046771
C	5.809374	0.390884	-0.852376
H	-4.658843	-1.044969	-1.109212
H	-2.657679	0.170307	-1.594607
H	-4.046721	1.207318	-1.787728
H	-3.541038	2.343591	0.361072
H	-2.234916	1.221234	0.670345
H	-2.388329	3.127021	-1.705627
H	-1.075911	2.007011	-1.409800
H	-1.865440	4.277279	0.457444
H	-4.202485	-1.987081	1.048619
H	-3.343643	-0.561319	1.598903
H	-5.305438	0.955405	1.111263
H	-6.137841	0.839199	-0.437133
H	-6.221157	-0.491609	0.711791
H	-0.706692	2.453711	1.689112
H	0.356857	3.840547	1.526191
H	0.578199	2.436802	0.484385
H	-0.983020	5.117478	-1.712582
H	0.163241	5.424702	-0.411526
H	0.444748	4.100201	-1.537837
H	-2.384521	-2.405680	-0.674106
H	-1.005089	-0.777967	1.516871
H	-0.140367	-2.346723	-1.941802
H	-0.569821	-3.651102	-0.851891
H	1.121192	-3.339000	-1.223291
H	1.204981	-0.765138	1.553134
H	5.189298	-2.370376	0.670495
H	5.431055	-1.146726	1.912939
H	6.153132	1.095420	-1.575380

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	1.422952
O1	C17	1.343333
O2	C17	1.209010
C3	C4	1.532164
C3	C9	1.523884
C3	H21	1.096215
C3	C8	1.539915
C4	C5	1.524980
C4	H23	1.095302
C4	H22	1.095314
C5	H25	1.092771
C5	H24	1.094775
C5	C6	1.524312
C6	H26	1.095822
C6	H27	1.097076
C6	C7	1.529631
C7	H28	1.097101
C7	C11	1.524944
C7	C10	1.526021
C8	H30	1.093474
C8	H29	1.095719
C8	C12	1.490078
C9	H33	1.091982
C9	H31	1.091802
C9	H32	1.091849
C10	H35	1.091928
C10	H34	1.091021
C10	H36	1.093678
C11	H37	1.091976
C11	H39	1.093195
C11	H38	1.091888
C12	C13	1.337787
C12	H40	1.086593
C13	H41	1.086729
C13	C14	1.459306
C14	C16	1.351261
C14	C15	1.495172
C15	H44	1.083700
C15	H42	1.092559
C15	H43	1.090256
C16	C17	1.461042
C16	H45	1.084231
C18	H47	1.090617
C18	H46	1.092434
C18	C19	1.457509
C19	C20	1.200588
C20	H48	1.066431

Solvation input


CPCM Dielectric	-0.02245186Eh
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	-853.24629625	Eh
Nuclear Repulsion	1512.71680319	Eh
Electronic Energy	-2365.96309945	Eh
One Electron Energy	-4160.02383790	Eh
Two Electron Energy	1794.06073846	Eh
Potential Energy	-1702.39587254	Eh
Kinetic Energy	849.14957629	Eh
Virial Ratio	2.00482450
Dispersion correction	-0.020752240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.90386	29.63743	-1.26643
y	18.53753	-18.39478	0.14276
z	-2.37162	2.97977	0.60816
μ [Debye]			3.58933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24629625	Eh
Final Single Point Energy	-853.26704849
CPCM Dielectric	-0.02245186	Eh
Nuclear Repulsion	1512.71680319	Eh
Dispersion correction	-0.020752240	Eh

Report data

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