Hydroprene_CONF131_octanol

Title:	Hydroprene_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350897
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_CONF131_octanol
O	3.896949	-0.997244	1.019526
O	3.426793	-2.505717	-0.561252
C	-4.060607	-0.473672	-0.253200
C	-3.274006	0.600956	-1.010759
C	-2.685079	1.717771	-0.155618
C	-1.841713	2.683575	-0.980569
C	-1.207811	3.829190	-0.188935
C	-3.210195	-1.193738	0.807814
C	-5.331961	0.076384	0.382680
C	-0.193796	3.327548	0.833988
C	-0.553555	4.828805	-1.136258
C	-1.944958	-1.752532	0.253867
C	-0.722779	-1.397807	0.665199
C	0.535374	-1.900396	0.119346
C	0.454221	-2.913747	-0.977014
C	1.670655	-1.395059	0.649005
C	3.051512	-1.715708	0.277470
C	5.304651	-1.141003	0.792071
C	5.784653	-0.306478	-0.374123
H	-4.359399	-1.225251	-0.993328
H	-3.928686	1.037466	-1.772717
H	-2.460327	0.119506	-1.563925
H	-2.074056	1.285538	0.640918
H	-3.484817	2.274665	0.343290
H	-1.046751	2.124973	-1.490129
H	-2.467534	3.106100	-1.774797
H	-2.007450	4.350164	0.352120
H	-3.809575	-2.012721	1.221037
H	-2.991071	-0.520065	1.640567
H	-5.959278	0.578360	-0.356731
H	-5.928403	-0.722239	0.828610
H	-5.113658	0.797054	1.173341
H	0.275207	4.158127	1.365627
H	0.603490	2.756902	0.349219
H	-0.647077	2.681588	1.587383
H	0.252745	4.361111	-1.707559
H	-1.271695	5.232450	-1.853127
H	-0.122682	5.672800	-0.593685
H	-2.059209	-2.477320	-0.547767
H	-0.636978	-0.666711	1.464848
H	1.423729	-3.242749	-1.329526
H	-0.095818	-2.504546	-1.826798
H	-0.100689	-3.790995	-0.638806
H	1.572399	-0.659844	1.439875
H	5.565375	-2.192442	0.660033
H	5.768002	-0.800629	1.717462
H	5.362002	-0.636734	-1.322621
H	5.543007	0.747748	-0.234789
H	6.869781	-0.390487	-0.449010

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	1.334766
O1	C18	1.433188
O2	C17	1.211777
C3	C4	1.532143
C3	C9	1.524220
C3	H20	1.096329
C3	C8	1.538651
C4	H21	1.095320
C4	C5	1.524919
C4	H22	1.095381
C5	H23	1.092998
C5	H24	1.094816
C5	C6	1.524660
C6	C7	1.530016
C6	H25	1.097111
C6	H26	1.095891
C7	H27	1.097077
C7	C10	1.525202
C7	C11	1.524697
C8	H29	1.093311
C8	H28	1.095784
C8	C12	1.489944
C9	H31	1.091969
C9	H30	1.091895
C9	H32	1.091864
C10	H35	1.091023
C10	H34	1.093756
C10	H33	1.092001
C11	H36	1.093271
C11	H38	1.091954
C11	H37	1.092042
C12	H39	1.086733
C12	C13	1.337440
C13	H40	1.086877
C13	C14	1.460651
C14	C15	1.495149
C14	C16	1.350839
C15	H42	1.091843
C15	H43	1.091730
C15	H41	1.082799
C16	C17	1.465476
C16	H44	1.084283
C18	H46	1.089448
C18	H45	1.091300
C18	C19	1.512231
C19	H48	1.090504
C19	H49	1.090948
C19	H47	1.089657

Solvation input


CPCM Dielectric	-0.01647288Eh
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	-816.42850334	Eh
Nuclear Repulsion	1444.02376624	Eh
Electronic Energy	-2260.45226959	Eh
One Electron Energy	-3973.42585632	Eh
Two Electron Energy	1712.97358673	Eh
Potential Energy	-1628.87393190	Eh
Kinetic Energy	812.44542855	Eh
Virial Ratio	2.00490258
Dispersion correction	-0.020585196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.24590	15.28377	-0.96213
y	18.39171	-17.83796	0.55375
z	-3.44655	3.84639	0.39985
μ [Debye]			2.99911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42850334	Eh
Final Single Point Energy	-816.44908854
CPCM Dielectric	-0.01647288	Eh
Nuclear Repulsion	1444.02376624	Eh
Dispersion correction	-0.020585196	Eh

Report data

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