Hydroprene_CONF43_octanol

Title:	Hydroprene_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350799
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_CONF43_octanol
O	3.805143	-0.579870	1.127164
O	3.446751	-1.344803	-0.942278
C	-4.179940	-0.358526	0.116434
C	-3.552223	1.043307	0.114503
C	-2.808500	1.412902	-1.166949
C	-2.115831	2.772499	-1.083494
C	-0.816779	2.783721	-0.269888
C	-3.243145	-1.418065	0.721763
C	-5.496625	-0.365415	0.885541
C	0.322314	2.117928	-1.034373
C	-0.431223	4.207541	0.113839
C	-1.941192	-1.569920	0.016089
C	-0.750263	-1.326652	0.574515
C	0.539542	-1.446610	-0.099305
C	0.539107	-1.949153	-1.507773
C	1.627896	-1.065959	0.604935
C	3.019309	-1.033536	0.148414
C	5.214061	-0.476937	0.887505
C	5.925015	-1.796531	1.084156
H	-4.394316	-0.646739	-0.920024
H	-2.891921	1.141312	0.983604
H	-4.340897	1.788547	0.262858
H	-3.531963	1.427478	-1.988070
H	-2.082877	0.637833	-1.428974
H	-1.893997	3.137003	-2.092597
H	-2.820441	3.495061	-0.655738
H	-0.980452	2.221364	0.656999
H	-3.761383	-2.383591	0.696502
H	-3.071209	-1.179862	1.776178
H	-5.950956	-1.358300	0.899483
H	-5.348575	-0.056529	1.923597
H	-6.218747	0.320883	0.439576
H	0.572523	2.688833	-1.932974
H	0.071990	1.104335	-1.352098
H	1.226676	2.050927	-0.426091
H	-0.283671	4.828381	-0.774008
H	-1.203630	4.683007	0.721927
H	0.498123	4.231518	0.686949
H	-1.998171	-1.900941	-1.017032
H	-0.720324	-0.988685	1.606828
H	-0.007279	-2.891246	-1.573448
H	1.533476	-2.105977	-1.906516
H	0.021806	-1.240805	-2.159438
H	1.473387	-0.720603	1.621014
H	5.563720	0.254256	1.615601
H	5.403378	-0.069354	-0.106892
H	5.751171	-2.196204	2.083765
H	5.619616	-2.544952	0.353496
H	6.999155	-1.642937	0.971259

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	1.432858
O1	C17	1.334653
O2	C17	1.212107
C3	H20	1.096936
C3	C8	1.538386
C3	C9	1.524871
C3	C4	1.535958
C4	H21	1.095874
C4	H22	1.095171
C4	C5	1.527038
C5	H24	1.093580
C5	C6	1.528155
C5	H23	1.094464
C6	C7	1.532846
C6	H25	1.095610
C6	H26	1.096151
C7	H27	1.096428
C7	C10	1.524877
C7	C11	1.524193
C8	H28	1.096106
C8	H29	1.094575
C8	C12	1.488663
C9	H31	1.093110
C9	H30	1.091985
C9	H32	1.091490
C10	H33	1.093627
C10	H35	1.091955
C10	H34	1.091321
C11	H38	1.092114
C11	H36	1.093383
C11	H37	1.091994
C12	H39	1.086352
C12	C13	1.337659
C13	H40	1.086641
C13	C14	1.460144
C14	C15	1.495437
C14	C16	1.351060
C15	H43	1.092714
C15	H41	1.091050
C15	H42	1.082755
C16	H44	1.084233
C16	C17	1.464750
C18	H46	1.091233
C18	H45	1.089508
C18	C19	1.511772
C19	H47	1.090495
C19	H49	1.090923
C19	H48	1.089618

Solvation input


CPCM Dielectric	-0.01680854Eh
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	-816.42546451	Eh
Nuclear Repulsion	1481.56020427	Eh
Electronic Energy	-2297.98566878	Eh
One Electron Energy	-4048.59890844	Eh
Two Electron Energy	1750.61323966	Eh
Potential Energy	-1628.87165283	Eh
Kinetic Energy	812.44618832	Eh
Virial Ratio	2.00489790
Dispersion correction	-0.022981434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.75440	14.77902	-0.97537
y	11.33261	-11.22893	0.10368
z	-1.30468	1.90635	0.60167
μ [Debye]			2.92484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42546451	Eh
Final Single Point Energy	-816.44844594
CPCM Dielectric	-0.01680854	Eh
Nuclear Repulsion	1481.56020427	Eh
Dispersion correction	-0.022981434	Eh

Report data

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