Hydroprene_CONF53_octanol

Title:	Hydroprene_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350775
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_CONF53_octanol
O	3.897274	-1.323128	0.984660
O	3.416338	-1.658247	-1.167957
C	-4.176328	-0.353687	0.214004
C	-3.641644	1.068840	0.418283
C	-2.557450	1.521281	-0.554759
C	-2.099376	2.951587	-0.293215
C	-0.920952	3.413618	-1.154015
C	-3.221909	-1.445080	0.731086
C	-5.527848	-0.506553	0.904913
C	-0.682139	4.907704	-0.966428
C	0.354381	2.635068	-0.844823
C	-1.946400	-1.575718	-0.027075
C	-0.725237	-1.539729	0.517241
C	0.527021	-1.625160	-0.229070
C	0.435610	-1.818747	-1.709161
C	1.669163	-1.494037	0.480745
C	3.044554	-1.507255	-0.023802
C	5.298609	-1.295658	0.685983
C	6.039887	-1.066209	1.978774
H	-4.325942	-0.517327	-0.860643
H	-3.272404	1.162815	1.446727
H	-4.482169	1.767606	0.341823
H	-2.934109	1.442483	-1.580754
H	-1.703437	0.847213	-0.493869
H	-2.945816	3.629319	-0.451750
H	-1.823213	3.058847	0.763184
H	-1.179408	3.241786	-2.206306
H	-3.748549	-2.404549	0.659062
H	-3.018491	-1.281918	1.794065
H	-5.444228	-0.328672	1.980141
H	-6.256270	0.204608	0.511389
H	-5.939638	-1.508454	0.768636
H	-1.565777	5.492327	-1.230795
H	0.143919	5.264256	-1.585406
H	-0.434904	5.138531	0.073352
H	1.188037	2.982734	-1.458575
H	0.645005	2.759760	0.202050
H	0.248509	1.564600	-1.029139
H	-2.053819	-1.708761	-1.100247
H	-0.635532	-1.396822	1.590715
H	-0.126486	-2.726154	-1.938024
H	1.401716	-1.889072	-2.192914
H	-0.111568	-0.989962	-2.163691
H	1.580701	-1.350038	1.551716
H	5.510732	-0.496296	-0.028079
H	5.600027	-2.240805	0.228444
H	5.768133	-0.114265	2.436380
H	5.853845	-1.863681	2.698885
H	7.111175	-1.043523	1.777898

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	1.433074
O1	C17	1.333428
O2	C17	1.212482
C3	H20	1.097282
C3	C8	1.539295
C3	C9	1.525559
C3	C4	1.533362
C4	H21	1.096753
C4	H22	1.095720
C4	C5	1.525448
C5	H24	1.089685
C5	H23	1.095786
C5	C6	1.524471
C6	H25	1.095863
C6	H26	1.097155
C6	C7	1.530729
C7	C10	1.524636
C7	H27	1.097106
C7	C11	1.525849
C8	H28	1.096867
C8	H29	1.094498
C8	C12	1.489563
C9	H30	1.093046
C9	H32	1.091764
C9	H31	1.091426
C10	H34	1.092078
C10	H35	1.093411
C10	H33	1.092012
C11	H38	1.091367
C11	H36	1.092037
C11	H37	1.093597
C12	H39	1.086709
C12	C13	1.337466
C13	H40	1.086653
C13	C14	1.460284
C14	C15	1.495494
C14	C16	1.351118
C15	H42	1.082739
C15	H41	1.091658
C15	H43	1.092193
C16	H44	1.084223
C16	C17	1.465074
C18	H45	1.092639
C18	C19	1.507796
C18	H46	1.092473
C19	H47	1.090619
C19	H49	1.090194
C19	H48	1.090474

Solvation input


CPCM Dielectric	-0.01700737Eh
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	-816.42785816	Eh
Nuclear Repulsion	1444.43796630	Eh
Electronic Energy	-2260.86582446	Eh
One Electron Energy	-3974.26035844	Eh
Two Electron Energy	1713.39453398	Eh
Potential Energy	-1628.87032444	Eh
Kinetic Energy	812.44246628	Eh
Virial Ratio	2.00490545
Dispersion correction	-0.020765554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.03445	15.06720	-0.96725
y	16.00103	-15.85261	0.14842
z	0.56331	0.06601	0.62933
μ [Debye]			2.95729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42785816	Eh
Final Single Point Energy	-816.44862371
CPCM Dielectric	-0.01700737	Eh
Nuclear Repulsion	1444.4379663	Eh
Dispersion correction	-0.020765554	Eh

Report data

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