Hydroprene_CONF1090_octanol

Title:	Hydroprene_CONF1090_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350915
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_CONF1090_octanol
O	4.551011	-2.100401	0.697541
O	3.902458	-4.121472	0.012309
C	-1.393108	1.255530	0.077131
C	-2.712598	2.017346	0.219718
C	-2.593710	3.527646	0.047030
C	-3.871771	4.288823	0.391564
C	-5.101947	3.960348	-0.458480
C	-1.607843	-0.221889	0.445804
C	-0.803088	1.386498	-1.322183
C	-6.302156	4.766424	0.026856
C	-4.857047	4.212766	-1.941475
C	-0.340236	-1.004324	0.501211
C	-0.058908	-2.048286	-0.282483
C	1.171463	-2.850700	-0.253223
C	0.969767	-4.256829	-0.723765
C	2.335601	-2.298749	0.142734
C	3.635212	-2.965183	0.259020
C	5.896335	-2.567805	0.857142
C	6.734360	-1.405676	1.328063
H	-0.678780	1.679498	0.794366
H	-3.129728	1.812398	1.212413
H	-3.432223	1.610032	-0.499473
H	-2.281926	3.770988	-0.972151
H	-1.791789	3.894287	0.696700
H	-4.115292	4.107949	1.444633
H	-3.673511	5.363944	0.310311
H	-5.342855	2.898806	-0.330366
H	-2.302941	-0.679037	-0.265504
H	-2.087134	-0.264503	1.430158
H	-1.488961	0.985622	-2.073786
H	-0.598887	2.425326	-1.583697
H	0.138906	0.843839	-1.416941
H	-7.205111	4.519585	-0.535494
H	-6.128592	5.839846	-0.086830
H	-6.512726	4.578667	1.082001
H	-5.757349	4.019035	-2.528342
H	-4.566914	5.251879	-2.120292
H	-4.067830	3.577533	-2.347239
H	0.382902	-0.683135	1.247288
H	-0.816899	-2.386943	-0.984656
H	0.169036	-4.728536	-0.149832
H	1.853792	-4.879148	-0.661897
H	0.630651	-4.242331	-1.762981
H	2.342605	-1.246585	0.401361
H	6.270646	-2.953980	-0.093865
H	5.923425	-3.384391	1.582693
H	7.765568	-1.736135	1.454037
H	6.733608	-0.588904	0.605424
H	6.389607	-1.020471	2.288232

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	1.433121
O1	C17	1.333730
O2	C17	1.212143
C3	C8	1.537790
C3	C4	1.530277
C3	C9	1.524256
C3	H20	1.097470
C4	C5	1.524782
C4	H21	1.096104
C4	H22	1.095902
C5	H24	1.095251
C5	H23	1.093231
C5	C6	1.526936
C6	H25	1.095889
C6	H26	1.096264
C6	C7	1.530949
C7	C11	1.524128
C7	C10	1.525061
C7	H27	1.096048
C8	H29	1.095668
C8	H28	1.094580
C8	C12	1.490672
C9	H31	1.090528
C9	H32	1.091243
C9	H30	1.093632
C10	H34	1.093290
C10	H35	1.092210
C10	H33	1.092014
C11	H37	1.093576
C11	H36	1.092011
C11	H38	1.091343
C12	C13	1.335357
C12	H39	1.087530
C13	H40	1.087330
C13	C14	1.469196
C14	C15	1.496426
C14	C16	1.347831
C15	H43	1.093243
C15	H41	1.092281
C15	H42	1.082871
C16	C17	1.465143
C16	H44	1.083506
C18	H46	1.092690
C18	H45	1.092545
C18	C19	1.508176
C19	H48	1.090561
C19	H49	1.090487
C19	H47	1.090166

Solvation input


CPCM Dielectric	-0.01700035Eh
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	-816.42656640	Eh
Nuclear Repulsion	1364.14935558	Eh
Electronic Energy	-2180.57592198	Eh
One Electron Energy	-3813.54071649	Eh
Two Electron Energy	1632.96479451	Eh
Potential Energy	-1628.86205531	Eh
Kinetic Energy	812.43548891	Eh
Virial Ratio	2.00491249
Dispersion correction	-0.018938454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.64091	24.98478	-0.65612
y	26.67747	-25.58032	1.09715
z	-3.53300	3.78522	0.25221
μ [Debye]			3.31199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4265664	Eh
Final Single Point Energy	-816.44550485
CPCM Dielectric	-0.01700035	Eh
Nuclear Repulsion	1364.14935558	Eh
Dispersion correction	-0.018938454	Eh

Report data

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