Hydroprene_CONF212_octanol

Title:	Hydroprene_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350864
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_CONF212_octanol
O	5.234402	-2.457492	0.179598
O	3.812804	-4.034520	0.877910
C	-2.200351	0.800816	-0.027979
C	-3.126468	1.848550	-0.648345
C	-4.236725	2.332459	0.278824
C	-5.301824	3.170752	-0.424551
C	-4.814404	4.470941	-1.069351
C	-1.234452	0.252111	-1.090951
C	-1.435451	1.347240	1.171642
C	-5.966539	5.160815	-1.791942
C	-4.183043	5.412758	-0.050096
C	-0.447577	-0.914961	-0.601009
C	0.887183	-0.967856	-0.541140
C	1.664260	-2.099261	-0.039225
C	0.907409	-3.288636	0.460016
C	3.008806	-1.971537	-0.063621
C	4.008945	-2.943574	0.387882
C	6.363701	-3.247127	0.572152
C	6.676186	-3.104596	2.044608
H	-2.823826	-0.035261	0.314464
H	-3.584481	1.420007	-1.547324
H	-2.523984	2.697070	-0.991859
H	-3.816195	2.894857	1.116635
H	-4.728447	1.461091	0.724538
H	-5.779513	2.554358	-1.194467
H	-6.091031	3.416761	0.295485
H	-4.054021	4.224345	-1.819190
H	-0.566656	1.047848	-1.435028
H	-1.822740	-0.065963	-1.959537
H	-0.772446	0.596159	1.604544
H	-0.818462	2.203581	0.885730
H	-2.105541	1.674717	1.967255
H	-5.635691	6.070633	-2.296961
H	-6.758460	5.443294	-1.093220
H	-6.412476	4.510914	-2.547961
H	-4.888098	5.658264	0.748812
H	-3.294587	4.984482	0.417475
H	-3.878018	6.351555	-0.517081
H	-1.036927	-1.763366	-0.262904
H	1.458764	-0.108708	-0.881701
H	1.548084	-4.080839	0.826461
H	0.281094	-3.698386	-0.334860
H	0.234669	-2.994033	1.267796
H	3.419113	-1.048705	-0.458211
H	7.187902	-2.864827	-0.029089
H	6.212886	-4.292633	0.298099
H	7.588823	-3.657925	2.270533
H	6.845622	-2.062041	2.315650
H	5.883768	-3.503192	2.677398

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	C17	1.334692
O1	C18	1.432808
O2	C17	1.211925
C3	C8	1.537513
C3	C4	1.529802
C3	H20	1.097731
C3	C9	1.524054
C4	C5	1.525281
C4	H22	1.095890
C4	H21	1.096170
C5	C6	1.527058
C5	H23	1.093190
C5	H24	1.095324
C6	C7	1.530959
C6	H26	1.096275
C6	H25	1.095855
C7	C11	1.524637
C7	C10	1.524952
C7	H27	1.096016
C8	H28	1.094321
C8	C12	1.490393
C8	H29	1.096219
C9	H32	1.090533
C9	H31	1.093499
C9	H30	1.091376
C10	H33	1.091913
C10	H34	1.093227
C10	H35	1.092152
C11	H38	1.091996
C11	H37	1.091511
C11	H36	1.093449
C12	H39	1.086940
C12	C13	1.337149
C13	H40	1.086656
C13	C14	1.461453
C14	C16	1.350819
C14	C15	1.495553
C15	H41	1.082743
C15	H42	1.091785
C15	H43	1.091732
C16	H44	1.084284
C16	C17	1.465943
C18	H46	1.091299
C18	H45	1.089473
C18	C19	1.511982
C19	H49	1.089600
C19	H47	1.090927
C19	H48	1.090456

Solvation input


CPCM Dielectric	-0.01636833Eh
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	-816.42901006	Eh
Nuclear Repulsion	1355.76989288	Eh
Electronic Energy	-2172.19890295	Eh
One Electron Energy	-3796.79117826	Eh
Two Electron Energy	1624.59227531	Eh
Potential Energy	-1628.86790719	Eh
Kinetic Energy	812.43889712	Eh
Virial Ratio	2.00491128
Dispersion correction	-0.019105563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.75023	28.24643	-0.50380
y	25.41896	-24.50201	0.91695
z	0.34730	-0.69859	-0.35129
μ [Debye]			2.80522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42901006	Eh
Final Single Point Energy	-816.44811563
CPCM Dielectric	-0.01636833	Eh
Nuclear Repulsion	1355.76989288	Eh
Dispersion correction	-0.019105563	Eh

Report data

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