Hydroprene_CONF196_octanol

Title:	Hydroprene_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350873
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_CONF196_octanol
O	4.184913	-1.820282	1.301850
O	3.730803	-2.630404	-0.730919
C	-3.598801	-0.209366	-0.140581
C	-2.743193	1.055335	-0.221933
C	-3.274782	2.119453	-1.176802
C	-2.268728	3.233486	-1.458897
C	-1.817409	4.051725	-0.246331
C	-2.895742	-1.297379	0.689541
C	-4.981566	0.071015	0.435139
C	-0.749550	5.057377	-0.661438
C	-2.984277	4.761718	0.430427
C	-1.625277	-1.765268	0.065783
C	-0.416246	-1.667642	0.628804
C	0.841053	-2.075341	0.005076
C	0.770006	-2.669118	-1.365678
C	1.968816	-1.868866	0.719542
C	3.348990	-2.158247	0.317881
C	5.592524	-2.000169	1.103836
C	6.212600	-0.855528	0.334954
H	-3.726300	-0.599925	-1.158449
H	-1.732647	0.781842	-0.543815
H	-2.633792	1.470847	0.786517
H	-4.207369	2.546559	-0.798002
H	-3.532334	1.643077	-2.128928
H	-1.385039	2.791803	-1.933254
H	-2.695565	3.918930	-2.200507
H	-1.363658	3.372753	0.484587
H	-3.574916	-2.152583	0.781160
H	-2.711826	-0.929338	1.703741
H	-4.911729	0.480252	1.446499
H	-5.538345	0.786825	-0.170931
H	-5.581300	-0.839813	0.489339
H	-1.139630	5.772155	-1.391016
H	0.111412	4.562497	-1.115958
H	-0.383794	5.629845	0.193531
H	-3.499604	5.425440	-0.269324
H	-3.723712	4.062796	0.825301
H	-2.642277	5.372163	1.268812
H	-1.725107	-2.191931	-0.928657
H	-0.338523	-1.232613	1.621629
H	1.737715	-2.950777	-1.760812
H	0.313334	-1.960579	-2.059418
H	0.133479	-3.556104	-1.360273
H	1.865621	-1.430938	1.706011
H	5.790663	-2.957107	0.618084
H	6.006700	-2.049243	2.110346
H	6.027601	0.100038	0.826906
H	7.292857	-1.000801	0.289615
H	5.844236	-0.795500	-0.688761

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	1.334610
O1	C18	1.432808
O2	C17	1.211897
C3	C4	1.529102
C3	C9	1.523846
C3	H20	1.097655
C3	C8	1.538560
C4	H22	1.096171
C4	C5	1.525355
C4	H21	1.095267
C5	C6	1.527348
C5	H23	1.093448
C5	H24	1.095359
C6	H25	1.095904
C6	H26	1.096362
C6	C7	1.530856
C7	C11	1.524360
C7	C10	1.524458
C7	H27	1.095963
C8	H28	1.095922
C8	H29	1.094477
C8	C12	1.490663
C9	H30	1.093253
C9	H32	1.091891
C9	H31	1.090737
C10	H35	1.092002
C10	H33	1.093322
C10	H34	1.092131
C11	H36	1.093499
C11	H38	1.092015
C11	H37	1.091413
C12	H39	1.086701
C12	C13	1.337266
C13	H40	1.086735
C13	C14	1.461525
C14	C15	1.495522
C14	C16	1.350905
C15	H42	1.091720
C15	H43	1.091760
C15	H41	1.082554
C16	C17	1.466272
C16	H44	1.084228
C18	H46	1.089501
C18	H45	1.091304
C18	C19	1.511912
C19	H48	1.090924
C19	H47	1.090572
C19	H49	1.089627

Solvation input


CPCM Dielectric	-0.01627249Eh
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	-816.42877673	Eh
Nuclear Repulsion	1404.22663810	Eh
Electronic Energy	-2220.65541483	Eh
One Electron Energy	-3893.78184613	Eh
Two Electron Energy	1673.12643129	Eh
Potential Energy	-1628.86840825	Eh
Kinetic Energy	812.43963152	Eh
Virial Ratio	2.00491008
Dispersion correction	-0.019465719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55612	19.67989	-0.87623
y	22.67562	-22.27744	0.39819
z	-3.06156	3.57876	0.51720
μ [Debye]			2.77722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42877673	Eh
Final Single Point Energy	-816.44824245
CPCM Dielectric	-0.01627249	Eh
Nuclear Repulsion	1404.2266381	Eh
Dispersion correction	-0.019465719	Eh

Report data

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