Hydroprene_CONF542_octanol

Title:	Hydroprene_CONF542_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350771
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_CONF542_octanol
O	4.166630	-2.547189	1.482717
O	3.959964	-2.242171	-0.722414
C	-3.394233	0.081896	0.185720
C	-2.599650	1.203990	0.861595
C	-2.829513	2.600465	0.282937
C	-2.187195	2.784247	-1.089423
C	-2.335417	4.174551	-1.717993
C	-2.775908	-1.293866	0.485828
C	-4.857005	0.102174	0.612659
C	-3.789659	4.527156	-2.012375
C	-1.670503	5.266719	-0.886350
C	-1.440252	-1.469540	-0.151779
C	-0.306265	-1.727976	0.508049
C	1.013080	-1.869869	-0.104428
C	1.106418	-1.702432	-1.587579
C	2.043599	-2.134557	0.727872
C	3.457666	-2.302482	0.378812
C	5.586098	-2.707990	1.372712
C	6.309396	-1.380860	1.343416
H	-3.357778	0.222434	-0.900987
H	-1.528203	0.985297	0.805753
H	-2.846962	1.204187	1.929067
H	-2.411219	3.332214	0.979790
H	-3.901447	2.814657	0.233860
H	-1.119408	2.550937	-1.006736
H	-2.598388	2.049056	-1.788862
H	-1.810164	4.133364	-2.679205
H	-3.449666	-2.066556	0.098071
H	-2.709238	-1.447496	1.567468
H	-4.957409	-0.101004	1.681927
H	-5.323822	1.069257	0.417979
H	-5.439074	-0.650841	0.077595
H	-3.861482	5.459664	-2.576064
H	-4.371902	4.660003	-1.097967
H	-4.278623	3.750091	-2.604256
H	-2.187763	5.433160	0.060980
H	-0.632041	5.018699	-0.655357
H	-1.666825	6.219128	-1.420476
H	-1.422917	-1.355687	-1.232367
H	-0.346178	-1.834158	1.588846
H	0.479108	-2.441091	-2.090509
H	2.115624	-1.803445	-1.966342
H	0.728632	-0.720492	-1.879001
H	1.823157	-2.229541	1.785180
H	5.836079	-3.315176	0.501195
H	5.867601	-3.273163	2.260606
H	7.385373	-1.560659	1.348082
H	6.075230	-0.800692	0.451213
H	6.070818	-0.779204	2.221178

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	1.432776
O1	C17	1.334585
O2	C17	1.211874
C3	C8	1.537892
C3	H20	1.096363
C3	C9	1.523939
C3	C4	1.532078
C4	C5	1.528995
C4	H22	1.095746
C4	H21	1.094963
C5	H23	1.093632
C5	H24	1.094225
C5	C6	1.526342
C6	C7	1.532976
C6	H26	1.094897
C6	H25	1.096102
C7	C10	1.525061
C7	H27	1.096137
C7	C11	1.525310
C8	H29	1.094528
C8	H28	1.096063
C8	C12	1.490430
C9	H30	1.093022
C9	H32	1.091847
C9	H31	1.091361
C10	H34	1.092153
C10	H33	1.092005
C10	H35	1.092355
C11	H38	1.091965
C11	H36	1.092106
C11	H37	1.092371
C12	C13	1.337194
C12	H39	1.086708
C13	C14	1.461483
C13	H40	1.086734
C14	C16	1.350834
C14	C15	1.495488
C15	H43	1.091721
C15	H42	1.082664
C15	H41	1.091821
C16	H44	1.084213
C16	C17	1.466161
C18	H46	1.089505
C18	H45	1.091195
C18	C19	1.511718
C19	H48	1.089704
C19	H47	1.090906
C19	H49	1.090585

Solvation input


CPCM Dielectric	-0.01633560Eh
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	-816.42675050	Eh
Nuclear Repulsion	1400.43786560	Eh
Electronic Energy	-2216.86461610	Eh
One Electron Energy	-3886.21137002	Eh
Two Electron Energy	1669.34675392	Eh
Potential Energy	-1628.86636063	Eh
Kinetic Energy	812.43961013	Eh
Virial Ratio	2.00490761
Dispersion correction	-0.019720353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.44162	21.54008	-0.90154
y	23.15182	-22.93678	0.21504
z	-3.50556	4.03216	0.52660
μ [Debye]			2.70952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4267505	Eh
Final Single Point Energy	-816.44647085
CPCM Dielectric	-0.0163356	Eh
Nuclear Repulsion	1400.4378656	Eh
Dispersion correction	-0.019720353	Eh

Report data

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