Hydroprene_CONF571_octanol

Title:	Hydroprene_CONF571_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350766
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_CONF571_octanol
O	4.263374	-3.400878	0.631764
O	4.518250	-1.361973	1.496979
C	-2.912628	0.085387	-0.004576
C	-2.904335	1.353347	0.852790
C	-2.931431	2.676523	0.091580
C	-4.178390	2.865970	-0.765742
C	-4.339815	4.268485	-1.355461
C	-1.758808	0.032194	-1.024238
C	-2.914559	-1.153119	0.883599
C	-3.216689	4.615590	-2.326358
C	-5.695487	4.406236	-2.039326
C	-0.408772	0.128152	-0.397874
C	0.462624	-0.884128	-0.324031
C	1.775619	-0.822211	0.315315
C	2.181344	0.479060	0.930541
C	2.514482	-1.953086	0.300699
C	3.846449	-2.158688	0.877934
C	5.558073	-3.782265	1.114025
C	5.798805	-5.214052	0.706794
H	-3.837958	0.071283	-0.590485
H	-2.028085	1.336764	1.510019
H	-3.771343	1.316863	1.521496
H	-2.029699	2.773862	-0.520272
H	-2.880992	3.490363	0.822695
H	-4.189316	2.137960	-1.585470
H	-5.059018	2.640722	-0.152946
H	-4.306327	4.986799	-0.526837
H	-1.876586	0.851448	-1.741077
H	-1.840157	-0.895595	-1.596777
H	-2.945630	-2.070719	0.292351
H	-2.025841	-1.199199	1.516885
H	-3.784475	-1.159659	1.543469
H	-3.358125	5.609855	-2.755170
H	-3.181767	3.903632	-3.155735
H	-2.236702	4.610181	-1.846933
H	-6.516286	4.201598	-1.348695
H	-5.844273	5.413099	-2.435035
H	-5.789074	3.709127	-2.876215
H	-0.147818	1.090964	0.030864
H	0.188929	-1.840547	-0.761767
H	1.464173	0.771584	1.699956
H	2.171449	1.269385	0.177381
H	3.166204	0.451952	1.379224
H	2.092878	-2.823404	-0.189437
H	5.595523	-3.677999	2.201002
H	6.320420	-3.125109	0.688980
H	5.782368	-5.334781	-0.376832
H	6.782009	-5.525262	1.060362
H	5.060861	-5.888137	1.143053

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	1.433275
O1	C17	1.333215
O2	C17	1.212142
C3	H20	1.095319
C3	C9	1.524059
C3	C4	1.530643
C3	C8	1.540727
C4	H21	1.095463
C4	H22	1.095537
C4	C5	1.526751
C5	C6	1.525057
C5	H23	1.094056
C5	H24	1.095175
C6	C7	1.529992
C6	H25	1.096390
C6	H26	1.096249
C7	C11	1.524629
C7	H27	1.097139
C7	C10	1.524643
C8	C12	1.491354
C8	H28	1.094946
C8	H29	1.093257
C9	H31	1.092243
C9	H30	1.092030
C9	H32	1.091891
C10	H33	1.091992
C10	H34	1.093604
C10	H35	1.090987
C11	H36	1.092043
C11	H37	1.092015
C11	H38	1.093208
C12	H39	1.085781
C12	C13	1.337720
C13	C14	1.461695
C13	H40	1.086857
C14	C15	1.495467
C14	C16	1.350929
C15	H42	1.091770
C15	H43	1.082590
C15	H41	1.091744
C16	H44	1.084176
C16	C17	1.466154
C18	C19	1.507913
C18	H45	1.092608
C18	H46	1.092561
C19	H48	1.090207
C19	H49	1.090538
C19	H47	1.090454

Solvation input


CPCM Dielectric	-0.01693825Eh
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	-816.42893136	Eh
Nuclear Repulsion	1386.10396343	Eh
Electronic Energy	-2202.53289479	Eh
One Electron Energy	-3857.33421797	Eh
Two Electron Energy	1654.80132318	Eh
Potential Energy	-1628.86710407	Eh
Kinetic Energy	812.43817271	Eh
Virial Ratio	2.00491208
Dispersion correction	-0.019754667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.27568	26.24013	-1.03555
y	15.92644	-16.08148	-0.15504
z	-6.53565	6.04179	-0.49386
μ [Debye]			2.94268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42893136	Eh
Final Single Point Energy	-816.44868603
CPCM Dielectric	-0.01693825	Eh
Nuclear Repulsion	1386.10396343	Eh
Dispersion correction	-0.019754667	Eh

Report data

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