Hydroprene_CONF634_octanol

Title:	Hydroprene_CONF634_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350755
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_CONF634_octanol
O	4.532092	-2.140220	1.280245
O	3.870124	-3.450761	-0.405411
C	-2.714505	0.411599	-0.113991
C	-3.834888	1.212694	0.553838
C	-4.135503	2.575911	-0.065485
C	-2.949167	3.533395	-0.032692
C	-3.274374	4.975846	-0.423973
C	-2.423230	-0.847209	0.722193
C	-3.047124	0.066501	-1.559947
C	-2.051447	5.864260	-0.223163
C	-3.778404	5.084428	-1.858944
C	-1.283865	-1.654515	0.194367
C	-0.042740	-1.586427	0.687877
C	1.116320	-2.313815	0.176286
C	0.892795	-3.254033	-0.964327
C	2.298766	-2.067950	0.780874
C	3.608395	-2.641312	0.457686
C	5.895759	-2.546485	1.113930
C	6.595107	-1.765683	0.024245
H	-1.799122	1.013789	-0.107654
H	-3.578495	1.360976	1.608866
H	-4.748579	0.607381	0.547786
H	-4.968515	3.023318	0.487307
H	-4.495509	2.449965	-1.090094
H	-2.527661	3.532487	0.979394
H	-2.151971	3.165991	-0.689002
H	-4.067371	5.335833	0.243321
H	-3.325636	-1.467419	0.755038
H	-2.209415	-0.540411	1.749705
H	-2.239575	-0.485469	-2.043933
H	-3.950327	-0.546691	-1.621928
H	-3.217178	0.961797	-2.159860
H	-1.698710	5.834106	0.809948
H	-2.268353	6.906818	-0.464941
H	-1.223518	5.545229	-0.861836
H	-4.704286	4.529635	-2.017907
H	-3.977223	6.123589	-2.129318
H	-3.038074	4.698504	-2.565236
H	-1.493997	-2.300907	-0.651683
H	0.142465	-0.930238	1.534404
H	0.158316	-4.012553	-0.686959
H	1.794626	-3.759298	-1.286316
H	0.479908	-2.716987	-1.820635
H	2.305358	-1.357387	1.599704
H	5.954856	-3.620841	0.931950
H	6.360703	-2.349182	2.079248
H	7.646450	-2.055516	-0.003365
H	6.173260	-1.959605	-0.961538
H	6.552518	-0.692683	0.214503

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	1.432585
O1	C17	1.334508
O2	C17	1.211877
C3	C9	1.523324
C3	C8	1.539039
C3	C4	1.530688
C3	H20	1.095718
C4	C5	1.527184
C4	H22	1.096025
C4	H21	1.095814
C5	H23	1.095290
C5	C6	1.524875
C5	H24	1.093293
C6	C7	1.529551
C6	H25	1.096351
C6	H26	1.096016
C7	C10	1.524846
C7	H27	1.097140
C7	C11	1.524788
C8	H28	1.095480
C8	H29	1.093445
C8	C12	1.492815
C9	H30	1.091352
C9	H32	1.091040
C9	H31	1.093445
C10	H35	1.093229
C10	H33	1.092086
C10	H34	1.091985
C11	H38	1.093560
C11	H37	1.092010
C11	H36	1.091019
C12	C13	1.337378
C12	H39	1.085255
C13	H40	1.086965
C13	C14	1.460903
C14	C16	1.350613
C14	C15	1.494982
C15	H42	1.082714
C15	H43	1.091860
C15	H41	1.091671
C16	H44	1.084171
C16	C17	1.465716
C18	H46	1.089468
C18	H45	1.091261
C18	C19	1.512003
C19	H48	1.089646
C19	H47	1.090911
C19	H49	1.090569

Solvation input


CPCM Dielectric	-0.01631026Eh
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	-816.42781062	Eh
Nuclear Repulsion	1374.23379492	Eh
Electronic Energy	-2190.66160554	Eh
One Electron Energy	-3833.73314070	Eh
Two Electron Energy	1643.07153516	Eh
Potential Energy	-1628.87478726	Eh
Kinetic Energy	812.44697664	Eh
Virial Ratio	2.00489981
Dispersion correction	-0.019122806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55082	21.75036	-0.80046
y	24.83166	-24.04632	0.78535
z	-7.12994	7.56655	0.43661
μ [Debye]			3.05877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42781062	Eh
Final Single Point Energy	-816.44693342
CPCM Dielectric	-0.01631026	Eh
Nuclear Repulsion	1374.23379492	Eh
Dispersion correction	-0.019122806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License