Kinoprene_CONF2_octanol

Title:	Kinoprene_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350236
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_CONF2_octanol
O	3.174714	-1.269474	1.206490
O	2.791544	-1.472979	-0.984366
C	-4.303081	0.021901	0.069132
C	-3.305670	1.069887	0.589025
C	-2.229522	1.499882	-0.405765
C	-1.183859	2.407627	0.231389
C	-0.051099	2.850457	-0.699190
C	-3.839922	-1.420803	0.360919
C	-5.683959	0.230036	0.681941
C	0.764887	3.964450	-0.052259
C	0.864153	1.691068	-1.079009
C	-2.526754	-1.748163	-0.257370
C	-1.381580	-1.866943	0.423331
C	-0.064085	-1.958500	-0.194944
C	0.007706	-2.259793	-1.658742
C	0.997355	-1.686203	0.595875
C	2.372614	-1.490080	0.150822
C	4.522549	-0.907320	0.927056
C	4.612106	0.438906	0.374054
C	4.667483	1.555898	-0.062776
H	-4.396099	0.135927	-1.017634
H	-3.856165	1.964528	0.898735
H	-2.830848	0.690739	1.501821
H	-1.746066	0.621887	-0.837612
H	-2.705215	2.023761	-1.242298
H	-0.746134	1.899898	1.100089
H	-1.687793	3.297005	0.626757
H	-0.501199	3.249710	-1.616511
H	-4.600273	-2.109683	-0.021388
H	-3.792753	-1.562572	1.444861
H	-6.081354	1.215949	0.434412
H	-6.400527	-0.512294	0.324578
H	-5.647429	0.155022	1.771650
H	0.146689	4.832733	0.185099
H	1.569692	4.304604	-0.707583
H	1.225060	3.623483	0.879129
H	0.329707	0.883167	-1.581161
H	1.658682	2.017787	-1.753303
H	1.341079	1.272966	-0.189125
H	-2.520115	-1.815715	-1.341503
H	-1.402083	-1.766067	1.505058
H	-0.221434	-1.368334	-2.247023
H	-0.728228	-3.016654	-1.926632
H	0.983217	-2.615050	-1.969346
H	0.820241	-1.508600	1.650412
H	5.001722	-1.628741	0.261109
H	5.040114	-0.950491	1.885363
H	4.712693	2.545514	-0.458292

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	1.423340
O1	C17	1.344048
O2	C17	1.210143
C3	C9	1.525018
C3	H21	1.096683
C3	C8	1.543065
C3	C4	1.537333
C4	H23	1.096543
C4	H22	1.095147
C4	C5	1.527284
C5	H24	1.091374
C5	H25	1.095683
C5	C6	1.524263
C6	H27	1.096019
C6	H26	1.097284
C6	C7	1.531411
C7	C11	1.525166
C7	C10	1.524904
C7	H28	1.097028
C8	H30	1.094191
C8	C12	1.487903
C8	H29	1.094919
C9	H31	1.091429
C9	H32	1.091894
C9	H33	1.092899
C10	H36	1.093390
C10	H34	1.091981
C10	H35	1.092184
C11	H38	1.092105
C11	H37	1.091097
C11	H39	1.092777
C12	H40	1.086256
C12	C13	1.337492
C13	H41	1.086614
C13	C14	1.458232
C14	C15	1.496207
C14	C16	1.351368
C15	H42	1.092373
C15	H44	1.083653
C15	H43	1.089129
C16	H45	1.083956
C16	C17	1.458723
C18	C19	1.458134
C18	H46	1.092493
C18	H47	1.089995
C19	C20	1.200649
C20	H48	1.066685

Solvation input


CPCM Dielectric	-0.02277489Eh
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	-853.24344959	Eh
Nuclear Repulsion	1579.07461482	Eh
Electronic Energy	-2432.31806441	Eh
One Electron Energy	-4292.99116970	Eh
Two Electron Energy	1860.67310530	Eh
Potential Energy	-1702.39820179	Eh
Kinetic Energy	849.15475221	Eh
Virial Ratio	2.00481502
Dispersion correction	-0.024409090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.18115	23.94393	-1.23723
y	14.77583	-14.72023	0.05561
z	-2.38282	2.82765	0.44483
μ [Debye]			3.34486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24344959	Eh
Final Single Point Energy	-853.26785868
CPCM Dielectric	-0.02277489	Eh
Nuclear Repulsion	1579.07461482	Eh
Dispersion correction	-0.024409090	Eh

Report data

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