Hydroprene_CONF21_octanol

Title:	Hydroprene_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350866
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_CONF21_octanol
O	3.948523	-1.236280	1.229865
O	3.553577	-1.386166	-0.964441
C	-4.160097	-0.423541	0.110114
C	-3.736739	1.031202	0.345020
C	-2.614285	1.554174	-0.545429
C	-2.286543	3.017972	-0.274463
C	-1.085864	3.555025	-1.057633
C	-3.156021	-1.453018	0.658410
C	-5.526005	-0.675574	0.741494
C	-0.981701	5.068327	-0.902828
C	0.219570	2.891499	-0.628614
C	-1.846348	-1.497584	-0.051113
C	-0.650432	-1.442505	0.545492
C	0.634525	-1.455267	-0.148159
C	0.609059	-1.547867	-1.640732
C	1.743351	-1.361345	0.618744
C	3.138896	-1.336110	0.173325
C	5.364745	-1.218022	1.010645
C	5.934039	-2.605511	0.817236
H	-4.254057	-0.586273	-0.971064
H	-3.454212	1.152013	1.397856
H	-4.614558	1.670773	0.199353
H	-2.898408	1.434954	-1.597031
H	-1.719062	0.949202	-0.404292
H	-3.167345	3.627514	-0.505808
H	-2.097278	3.158053	0.797117
H	-1.247383	3.334501	-2.120150
H	-3.616239	-2.444184	0.561795
H	-3.003950	-1.286672	1.729496
H	-5.498320	-0.512817	1.821929
H	-6.282492	-0.005839	0.328816
H	-5.865669	-1.699241	0.571909
H	-1.886819	5.571347	-1.249693
H	-0.143041	5.473596	-1.472811
H	-0.831713	5.348433	0.143340
H	0.210206	1.810743	-0.779755
H	1.067142	3.284515	-1.193871
H	0.420110	3.072265	0.430959
H	-1.905422	-1.588004	-1.132359
H	-0.610406	-1.348503	1.627237
H	0.056747	-0.703518	-2.058824
H	0.083056	-2.451370	-1.954873
H	1.595161	-1.558784	-2.087320
H	1.607714	-1.295153	1.692368
H	5.774682	-0.762585	1.911421
H	5.612984	-0.567773	0.170017
H	7.020477	-2.537801	0.745189
H	5.698008	-3.252998	1.662369
H	5.571628	-3.079113	-0.094630

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	1.334818
O1	C18	1.433205
O2	C17	1.212014
C3	C4	1.533196
C3	H20	1.097386
C3	C8	1.539032
C3	C9	1.525735
C4	C5	1.525222
C4	H22	1.095827
C4	H21	1.096759
C5	C6	1.524317
C5	H23	1.095813
C5	H24	1.089649
C6	H25	1.095844
C6	H26	1.097145
C6	C7	1.530820
C7	H27	1.097115
C7	C10	1.524761
C7	C11	1.525936
C8	H28	1.097062
C8	H29	1.094542
C8	C12	1.490185
C9	H30	1.092976
C9	H32	1.091799
C9	H31	1.091385
C10	H35	1.093354
C10	H33	1.092055
C10	H34	1.092005
C11	H36	1.091313
C11	H37	1.091950
C11	H38	1.093429
C12	H39	1.086627
C12	C13	1.337605
C13	H40	1.086559
C13	C14	1.460284
C14	C15	1.495660
C14	C16	1.351465
C15	H43	1.082570
C15	H42	1.091642
C15	H41	1.092142
C16	C17	1.465121
C16	H44	1.084180
C18	H46	1.091376
C18	H45	1.089435
C18	C19	1.512160
C19	H48	1.090504
C19	H47	1.090928
C19	H49	1.089560

Solvation input


CPCM Dielectric	-0.01643409Eh
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	-816.42683107	Eh
Nuclear Repulsion	1443.22076562	Eh
Electronic Energy	-2259.64759669	Eh
One Electron Energy	-3971.88932558	Eh
Two Electron Energy	1712.24172890	Eh
Potential Energy	-1628.86827976	Eh
Kinetic Energy	812.44144868	Eh
Virial Ratio	2.00490544
Dispersion correction	-0.020889377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.19580	16.20938	-0.98642
y	13.54292	-13.57760	-0.03468
z	-1.67781	2.22006	0.54226
μ [Debye]			2.86251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42683107	Eh
Final Single Point Energy	-816.44772045
CPCM Dielectric	-0.01643409	Eh
Nuclear Repulsion	1443.22076562	Eh
Dispersion correction	-0.020889377	Eh

Report data

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