Hydroprene_CONF517_octanol

Title:	Hydroprene_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350776
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF517_octanol
O	4.735573	-2.889627	1.516213
O	4.162503	-3.464616	-0.560471
C	-2.506162	0.444154	0.140710
C	-3.509831	1.548900	0.480557
C	-3.723873	2.584773	-0.618055
C	-4.794073	3.606013	-0.243677
C	-5.103130	4.668723	-1.303979
C	-1.072035	0.992652	0.056432
C	-2.595402	-0.688295	1.156387
C	-3.896439	5.547490	-1.617126
C	-5.678677	4.062989	-2.579829
C	-0.095881	-0.021683	-0.431196
C	0.955681	-0.466657	0.265060
C	1.908667	-1.471940	-0.200208
C	1.699455	-2.036337	-1.569695
C	2.897852	-1.816500	0.653140
C	3.962899	-2.799468	0.433058
C	5.823721	-3.822474	1.484500
C	6.536992	-3.747853	2.810995
H	-2.771158	0.039508	-0.844389
H	-3.196417	2.047891	1.405467
H	-4.473903	1.079973	0.706084
H	-4.006578	2.065178	-1.539355
H	-2.784451	3.100637	-0.835335
H	-5.721586	3.074375	-0.003176
H	-4.492274	4.110960	0.680797
H	-5.875694	5.316512	-0.874081
H	-0.769769	1.375539	1.036400
H	-1.052152	1.841711	-0.634678
H	-3.608183	-1.092659	1.205274
H	-1.927858	-1.515514	0.909870
H	-2.330930	-0.340743	2.158734
H	-4.173611	6.376531	-2.271576
H	-3.105931	4.989472	-2.123432
H	-3.466402	5.978375	-0.710156
H	-6.542698	3.428522	-2.369519
H	-6.007645	4.842008	-3.270826
H	-4.943961	3.453148	-3.109939
H	-0.290400	-0.414084	-1.425728
H	1.129192	-0.066193	1.260266
H	2.446354	-2.767764	-1.850845
H	1.709665	-1.236918	-2.312947
H	0.718229	-2.510900	-1.634537
H	2.922871	-1.327036	1.620434
H	6.502828	-3.573930	0.665663
H	5.442203	-4.830863	1.307169
H	7.369441	-4.451918	2.807337
H	6.944690	-2.753576	2.996346
H	5.880485	-4.015318	3.639692

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	1.433623
O1	C17	1.333559
O2	C17	1.212173
C3	C4	1.530788
C3	H20	1.097443
C3	C9	1.523812
C3	C8	1.537749
C4	H21	1.096667
C4	H22	1.095532
C4	C5	1.525056
C5	H24	1.093545
C5	H23	1.094849
C5	C6	1.525915
C6	H26	1.095767
C6	C7	1.532680
C6	H25	1.095792
C7	C10	1.525253
C7	H27	1.096037
C7	C11	1.525110
C8	H28	1.094671
C8	C12	1.489810
C8	H29	1.094956
C9	H31	1.091181
C9	H32	1.093361
C9	H30	1.091616
C10	H35	1.092332
C10	H33	1.091988
C10	H34	1.092077
C11	H36	1.092388
C11	H38	1.092122
C11	H37	1.092047
C12	H39	1.086697
C12	C13	1.337369
C13	H40	1.086698
C13	C14	1.461250
C14	C15	1.495931
C14	C16	1.351078
C15	H42	1.091604
C15	H41	1.082538
C15	H43	1.091888
C16	H44	1.084370
C16	C17	1.465942
C18	C19	1.507950
C18	H45	1.092453
C18	H46	1.092635
C19	H48	1.090486
C19	H47	1.090272
C19	H49	1.090540

Solvation input


CPCM Dielectric	-0.01693608Eh
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	-816.42950779	Eh
Nuclear Repulsion	1351.90309248	Eh
Electronic Energy	-2168.33260026	Eh
One Electron Energy	-3789.01904989	Eh
Two Electron Energy	1620.68644963	Eh
Potential Energy	-1628.86789021	Eh
Kinetic Energy	812.43838242	Eh
Virial Ratio	2.00491253
Dispersion correction	-0.018585413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.59286	27.80036	-0.79249
y	20.77350	-19.98119	0.79232
z	-3.06389	3.57907	0.51518
μ [Debye]			3.13501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42950779	Eh
Final Single Point Energy	-816.4480932
CPCM Dielectric	-0.01693608	Eh
Nuclear Repulsion	1351.90309248	Eh
Dispersion correction	-0.018585413	Eh

Report data

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