Hydroprene_CONF254_octanol

Title:	Hydroprene_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350847
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_CONF254_octanol
O	4.819013	-2.845985	1.642006
O	4.053630	-3.784442	-0.236568
C	-2.238255	0.782718	-0.081723
C	-3.125393	2.021093	0.071591
C	-3.262110	2.866968	-1.189056
C	-4.060767	4.153193	-0.989336
C	-5.497628	3.985398	-0.489449
C	-0.757521	1.165384	-0.233862
C	-2.430280	-0.163440	1.097749
C	-6.156253	5.350882	-0.326410
C	-6.326042	3.099229	-1.411892
C	0.105636	0.002121	-0.581308
C	1.140254	-0.422252	0.151540
C	1.991697	-1.564704	-0.170991
C	1.673285	-2.333598	-1.413576
C	2.996924	-1.833865	0.690373
C	3.977427	-2.919831	0.609125
C	5.861847	-3.822510	1.753269
C	7.066858	-3.473563	0.909441
H	-2.546973	0.256638	-0.994270
H	-2.741047	2.639448	0.892279
H	-4.119017	1.689462	0.389043
H	-3.715090	2.262078	-1.980998
H	-2.272573	3.145761	-1.562446
H	-3.519403	4.797253	-0.287264
H	-4.085432	4.700362	-1.938966
H	-5.469767	3.512606	0.498829
H	-0.405508	1.639012	0.687965
H	-0.657234	1.910468	-1.030039
H	-3.474648	-0.466497	1.193003
H	-1.836213	-1.073175	0.995222
H	-2.139064	0.314190	2.037005
H	-7.171091	5.262065	0.066801
H	-6.220754	5.875821	-1.283285
H	-5.594493	5.988084	0.360079
H	-5.934318	2.082355	-1.472150
H	-7.358550	3.024515	-1.064384
H	-6.350948	3.502297	-2.428181
H	-0.156352	-0.515995	-1.499934
H	1.381916	0.111083	1.067133
H	0.653551	-2.720473	-1.365947
H	2.343001	-3.166880	-1.584752
H	1.718243	-1.676780	-2.284469
H	3.107722	-1.184756	1.551601
H	5.482091	-4.816083	1.509248
H	6.126631	-3.821325	2.810088
H	6.847195	-3.500676	-0.157486
H	7.454898	-2.485592	1.159413
H	7.858679	-4.198689	1.102588

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	1.432998
O1	C17	1.334378
O2	C17	1.211840
C3	C4	1.531043
C3	H20	1.097638
C3	C9	1.524219
C3	C8	1.536930
C4	H21	1.097093
C4	H22	1.094552
C4	C5	1.524279
C5	H23	1.094648
C5	C6	1.527127
C5	H24	1.093768
C6	C7	1.530559
C6	H26	1.096266
C6	H25	1.095807
C7	C11	1.523964
C7	H27	1.095902
C7	C10	1.524767
C8	H29	1.095037
C8	C12	1.489611
C8	H28	1.094533
C9	H31	1.091350
C9	H32	1.093224
C9	H30	1.091614
C10	H35	1.092185
C10	H33	1.091970
C10	H34	1.093312
C11	H38	1.093585
C11	H37	1.091978
C11	H36	1.091381
C12	H39	1.086718
C12	C13	1.337009
C13	C14	1.460883
C13	H40	1.086811
C14	C15	1.495527
C14	C16	1.350880
C15	H43	1.091735
C15	H41	1.091695
C15	H42	1.082672
C16	H44	1.084127
C16	C17	1.465370
C18	H46	1.089485
C18	H45	1.091306
C18	C19	1.511906
C19	H49	1.090914
C19	H47	1.089642
C19	H48	1.090481

Solvation input


CPCM Dielectric	-0.01650871Eh
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	-816.42858274	Eh
Nuclear Repulsion	1356.39025024	Eh
Electronic Energy	-2172.81883297	Eh
One Electron Energy	-3798.01350573	Eh
Two Electron Energy	1625.19467275	Eh
Potential Energy	-1628.87744673	Eh
Kinetic Energy	812.44886399	Eh
Virial Ratio	2.00489842
Dispersion correction	-0.019074826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.66898	30.08711	-0.58186
y	21.56275	-20.64868	0.91407
z	-4.15621	4.47807	0.32186
μ [Debye]			2.87311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42858274	Eh
Final Single Point Energy	-816.44765756
CPCM Dielectric	-0.01650871	Eh
Nuclear Repulsion	1356.39025024	Eh
Dispersion correction	-0.019074826	Eh

Report data

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