Hydroprene_CONF786_octanol

Title:	Hydroprene_CONF786_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350734
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_CONF786_octanol
O	4.036763	-2.840438	-0.400165
O	3.985442	-1.354229	1.269062
C	-3.278626	-0.373185	-0.700789
C	-3.235723	1.059036	-0.165240
C	-3.415066	2.131137	-1.233543
C	-3.363381	3.559422	-0.695468
C	-2.092437	3.952537	0.062907
C	-2.862733	-1.396121	0.373724
C	-4.650333	-0.743527	-1.251297
C	-0.830659	3.710773	-0.757091
C	-2.176259	5.411991	0.496003
C	-1.493711	-1.145749	0.917370
C	-0.392123	-1.724634	0.428386
C	0.973868	-1.458464	0.872010
C	1.160127	-0.472292	1.980697
C	1.956778	-2.124826	0.228830
C	3.402287	-2.034720	0.453367
C	5.468397	-2.889835	-0.371498
C	6.097654	-1.746464	-1.135004
H	-2.547358	-0.451410	-1.514992
H	-2.274778	1.221247	0.331040
H	-4.000208	1.176968	0.613085
H	-4.375381	1.999286	-1.739494
H	-2.652542	1.995860	-2.007878
H	-3.494059	4.252094	-1.535016
H	-4.225159	3.721111	-0.038387
H	-2.026409	3.342788	0.971112
H	-2.907002	-2.396741	-0.064582
H	-3.593338	-1.372659	1.188772
H	-5.419969	-0.655861	-0.479851
H	-4.946338	-0.106841	-2.085614
H	-4.665489	-1.773439	-1.613967
H	-0.863609	4.256019	-1.704419
H	-0.683093	2.655005	-0.991666
H	0.058199	4.045435	-0.217961
H	-1.308951	5.704393	1.091504
H	-2.219821	6.078819	-0.369304
H	-3.066622	5.601215	1.099736
H	-1.411206	-0.425578	1.724862
H	-0.499602	-2.446403	-0.377398
H	2.198397	-0.318509	2.247385
H	0.625688	-0.803750	2.873231
H	0.733723	0.493441	1.701429
H	1.664287	-2.809499	-0.559299
H	5.718069	-3.840734	-0.840841
H	5.829285	-2.925280	0.657860
H	5.903330	-0.780064	-0.670850
H	7.178890	-1.889281	-1.161820
H	5.742978	-1.714176	-2.165838

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	1.334263
O1	C18	1.432773
O2	C17	1.211815
C3	C4	1.529677
C3	C9	1.523743
C3	H20	1.097178
C3	C8	1.540761
C4	H21	1.093628
C4	H22	1.097331
C4	C5	1.524085
C5	C6	1.527152
C5	H24	1.095143
C5	H23	1.093424
C6	H25	1.096226
C6	H26	1.095701
C6	C7	1.531330
C7	C11	1.524665
C7	H27	1.095897
C7	C10	1.524116
C8	H28	1.093303
C8	C12	1.494141
C8	H29	1.094823
C9	H30	1.093231
C9	H32	1.092006
C9	H31	1.090446
C10	H34	1.091534
C10	H33	1.093531
C10	H35	1.092121
C11	H37	1.093304
C11	H38	1.092266
C11	H36	1.091945
C12	H39	1.085125
C12	C13	1.337052
C13	C14	1.460678
C13	H40	1.087102
C14	C15	1.495465
C14	C16	1.350493
C15	H41	1.082948
C15	H43	1.091994
C15	H42	1.091836
C16	C17	1.465617
C16	H44	1.084193
C18	H46	1.091364
C18	H45	1.089416
C18	C19	1.512020
C19	H49	1.090622
C19	H48	1.090957
C19	H47	1.089555

Solvation input


CPCM Dielectric	-0.01639700Eh
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	-816.42690692	Eh
Nuclear Repulsion	1412.38015320	Eh
Electronic Energy	-2228.80706012	Eh
One Electron Energy	-3910.02400072	Eh
Two Electron Energy	1681.21694060	Eh
Potential Energy	-1628.87384935	Eh
Kinetic Energy	812.44694243	Eh
Virial Ratio	2.00489874
Dispersion correction	-0.019833842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26543	19.30642	-0.95902
y	20.47242	-20.68520	-0.21279
z	-5.51584	4.96721	-0.54863
μ [Debye]			2.85993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42690692	Eh
Final Single Point Energy	-816.44674076
CPCM Dielectric	-0.016397	Eh
Nuclear Repulsion	1412.3801532	Eh
Dispersion correction	-0.019833842	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License