Hydroprene_CONF381_octanol

Title:	Hydroprene_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350811
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_CONF381_octanol
O	4.365676	-1.842382	1.065421
O	3.787317	-2.565705	-0.963197
C	-3.567390	-0.190187	0.021515
C	-2.790432	1.102183	-0.232136
C	-3.439659	2.042750	-1.242156
C	-2.544188	3.212402	-1.645213
C	-2.137896	4.162735	-0.516139
C	-2.735902	-1.180851	0.853010
C	-4.902766	0.071158	0.708002
C	-1.188676	5.232156	-1.045840
C	-3.348443	4.805678	0.150630
C	-1.502662	-1.634078	0.148454
C	-0.259870	-1.526184	0.630263
C	0.953322	-1.953488	-0.064484
C	0.795285	-2.534483	-1.433417
C	2.122390	-1.784227	0.590544
C	3.469871	-2.114566	0.116216
C	5.746390	-2.102471	0.782499
C	6.546428	-1.727891	2.004973
H	-3.769988	-0.662760	-0.948350
H	-1.786999	0.853676	-0.594866
H	-2.643715	1.613956	0.725951
H	-4.393066	2.418984	-0.861287
H	-3.685359	1.473153	-2.144792
H	-1.636931	2.812754	-2.112384
H	-3.049559	3.796067	-2.423486
H	-1.596893	3.589131	0.244992
H	-3.357427	-2.059711	1.061145
H	-2.484202	-0.738049	1.821714
H	-5.549226	0.717218	0.112768
H	-5.448400	-0.858779	0.880907
H	-4.758865	0.553336	1.678316
H	-0.853686	5.900220	-0.249738
H	-1.672686	5.847644	-1.808669
H	-0.298173	4.790087	-1.497736
H	-3.956093	5.349542	-0.577879
H	-3.995090	4.071242	0.633864
H	-3.043471	5.518498	0.919599
H	-1.664231	-2.074816	-0.831704
H	-0.117470	-1.081786	1.611740
H	0.296285	-1.819801	-2.090566
H	0.159666	-3.421288	-1.394948
H	1.735956	-2.812800	-1.891033
H	2.084098	-1.355861	1.585723
H	6.064901	-1.516739	-0.083186
H	5.882775	-3.158893	0.539327
H	6.252026	-2.314045	2.876071
H	7.601915	-1.923825	1.814750
H	6.443885	-0.669600	2.247220

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	1.333244
O1	C18	1.433200
O2	C17	1.212201
C3	C9	1.524072
C3	C4	1.529125
C3	H20	1.097729
C3	C8	1.537586
C4	H21	1.095539
C4	H22	1.096069
C4	C5	1.525222
C5	H24	1.095245
C5	H23	1.093434
C5	C6	1.527223
C6	H25	1.095939
C6	H26	1.096254
C6	C7	1.530691
C7	C11	1.524264
C7	H27	1.095913
C7	C10	1.524881
C8	H28	1.096361
C8	H29	1.094447
C8	C12	1.490870
C9	H32	1.093029
C9	H31	1.091969
C9	H30	1.090691
C10	H33	1.091928
C10	H35	1.092076
C10	H34	1.093160
C11	H36	1.093504
C11	H38	1.091986
C11	H37	1.091359
C12	C13	1.337278
C12	H39	1.086768
C13	H40	1.086768
C13	C14	1.461881
C14	C16	1.350715
C14	C15	1.495496
C15	H41	1.091612
C15	H42	1.091748
C15	H43	1.082467
C16	H44	1.084133
C16	C17	1.466225
C18	H46	1.092594
C18	C19	1.508249
C18	H45	1.092676
C19	H49	1.090495
C19	H48	1.090242
C19	H47	1.090441

Solvation input


CPCM Dielectric	-0.01683245Eh
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	-816.43003069	Eh
Nuclear Repulsion	1391.20358256	Eh
Electronic Energy	-2207.63361325	Eh
One Electron Energy	-3867.67046065	Eh
Two Electron Energy	1660.03684740	Eh
Potential Energy	-1628.86781871	Eh
Kinetic Energy	812.43778802	Eh
Virial Ratio	2.00491391
Dispersion correction	-0.019094519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.84201	20.99173	-0.85028
y	21.45438	-21.13793	0.31645
z	-0.58046	1.25003	0.66956
μ [Debye]			2.86607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43003069	Eh
Final Single Point Energy	-816.44912521
CPCM Dielectric	-0.01683245	Eh
Nuclear Repulsion	1391.20358256	Eh
Dispersion correction	-0.019094519	Eh

Report data

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