Hydroprene_CONF375_octanol

Title:	Hydroprene_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350814
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_CONF375_octanol
O	4.040855	-1.204498	0.736120
O	3.450822	-2.725256	-0.784405
C	-3.954308	-0.462400	-0.243945
C	-3.183213	0.620731	-1.005338
C	-2.638496	1.765459	-0.157935
C	-1.804706	2.741830	-0.980417
C	-1.160564	3.872820	-0.176134
C	-3.087306	-1.178843	0.805579
C	-5.226208	0.072626	0.403667
C	-0.191854	4.662588	-1.048934
C	-2.198351	4.803992	0.441542
C	-1.852787	-1.772727	0.221052
C	-0.607567	-1.448113	0.585294
C	0.611709	-1.999137	-0.001462
C	0.453515	-3.022230	-1.080529
C	1.785033	-1.528310	0.474343
C	3.136667	-1.905377	0.051362
C	5.426475	-1.438515	0.452811
C	6.240348	-0.529812	1.339416
H	-4.252481	-1.214728	-0.983752
H	-3.839409	1.031733	-1.780114
H	-2.351665	0.152241	-1.542720
H	-2.015939	1.371273	0.652284
H	-3.466483	2.292373	0.323855
H	-1.013395	2.178820	-1.488510
H	-2.422923	3.175709	-1.776019
H	-0.583853	3.418136	0.638856
H	-3.688505	-1.980771	1.248865
H	-2.831234	-0.496334	1.620273
H	-5.009970	0.771489	1.214170
H	-5.851661	0.594613	-0.323419
H	-5.823771	-0.737600	0.826471
H	0.308493	5.450206	-0.481704
H	-0.711303	5.140166	-1.883950
H	0.584110	4.019697	-1.469890
H	-2.819198	5.265925	-0.331028
H	-2.864502	4.284356	1.131790
H	-1.721328	5.609932	1.003122
H	-2.012428	-2.503132	-0.567446
H	-0.470032	-0.709991	1.371160
H	-0.110974	-2.602810	-1.915667
H	-0.120292	-3.874316	-0.711274
H	1.396868	-3.390811	-1.462903
H	1.746760	-0.779743	1.257839
H	5.629263	-1.233987	-0.601144
H	5.672414	-2.486083	0.642594
H	6.066131	-0.733176	2.396469
H	7.299837	-0.693220	1.140616
H	6.025333	0.521784	1.147090

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	1.333297
O1	C18	1.433517
O2	C17	1.212189
C3	C4	1.532149
C3	H20	1.096457
C3	C9	1.524265
C3	C8	1.538338
C4	H22	1.095324
C4	C5	1.524864
C4	H21	1.095351
C5	H24	1.093308
C5	H23	1.095178
C5	C6	1.524789
C6	H25	1.096044
C6	H26	1.097008
C6	C7	1.530009
C7	C11	1.524994
C7	C10	1.524438
C7	H27	1.097061
C8	C12	1.489432
C8	H28	1.095916
C8	H29	1.093214
C9	H30	1.091826
C9	H32	1.091930
C9	H31	1.091932
C10	H33	1.091989
C10	H35	1.092077
C10	H34	1.093234
C11	H38	1.091999
C11	H37	1.090973
C11	H36	1.093480
C12	H39	1.086603
C12	C13	1.337393
C13	C14	1.461008
C13	H40	1.086888
C14	C16	1.350836
C14	C15	1.495370
C15	H43	1.082579
C15	H41	1.091795
C15	H42	1.091629
C16	C17	1.465608
C16	H44	1.084289
C18	H46	1.092658
C18	H45	1.092600
C18	C19	1.508045
C19	H48	1.090294
C19	H49	1.090447
C19	H47	1.090445

Solvation input


CPCM Dielectric	-0.01693316Eh
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	-816.42981963	Eh
Nuclear Repulsion	1419.03495829	Eh
Electronic Energy	-2235.46477792	Eh
One Electron Energy	-3923.35174859	Eh
Two Electron Energy	1687.88697067	Eh
Potential Energy	-1628.87440302	Eh
Kinetic Energy	812.44458339	Eh
Virial Ratio	2.00490524
Dispersion correction	-0.019612564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.09313	17.22832	-0.86482
y	20.61993	-20.08533	0.53460
z	-0.60661	1.12195	0.51534
μ [Debye]			2.89730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42981963	Eh
Final Single Point Energy	-816.4494322
CPCM Dielectric	-0.01693316	Eh
Nuclear Repulsion	1419.03495829	Eh
Dispersion correction	-0.019612564	Eh

Report data

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