Hydroprene_CONF1225_octanol

Title:	Hydroprene_CONF1225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350904
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_CONF1225_octanol
O	4.287112	-3.188063	0.025957
O	4.434217	-1.187521	0.999957
C	-2.945438	-0.261990	-0.769844
C	-2.654588	1.241315	-0.829235
C	-3.289437	2.082509	0.272751
C	-2.846866	3.544268	0.251213
C	-3.175079	4.330249	-1.020681
C	-2.448684	-0.937124	0.523073
C	-4.422480	-0.571550	-0.982384
C	-4.672041	4.357269	-1.307449
C	-2.625149	5.748433	-0.915164
C	-1.019489	-0.635159	0.826372
C	-0.004561	-1.458690	0.543121
C	1.407834	-1.170691	0.782793
C	1.745118	0.139750	1.419101
C	2.295109	-2.116046	0.403561
C	3.755181	-2.073162	0.526743
C	5.712801	-3.329418	0.062482
C	6.060497	-4.653062	-0.570799
H	-2.387096	-0.720081	-1.594287
H	-2.987118	1.605089	-1.806521
H	-1.569941	1.397160	-0.813609
H	-3.025920	1.669738	1.251501
H	-4.379844	2.022197	0.212738
H	-3.299401	4.062688	1.104641
H	-1.764158	3.582971	0.417358
H	-2.677187	3.847058	-1.868930
H	-2.589264	-2.016880	0.424589
H	-3.071511	-0.616157	1.363943
H	-5.040479	-0.193597	-0.165490
H	-4.790613	-0.124905	-1.908438
H	-4.595093	-1.647766	-1.047280
H	-4.893016	4.956041	-2.193636
H	-5.226464	4.792785	-0.471514
H	-5.077946	3.359902	-1.486112
H	-1.547337	5.747612	-0.738882
H	-2.806044	6.317151	-1.829647
H	-3.092082	6.294806	-0.091423
H	-0.816555	0.331022	1.278207
H	-0.226381	-2.422247	0.091425
H	1.254913	0.224030	2.391058
H	1.369794	0.962385	0.807158
H	2.808083	0.284011	1.563411
H	1.903925	-3.020348	-0.048697
H	6.062391	-3.291005	1.096940
H	6.182562	-2.505581	-0.479930
H	5.617381	-5.489767	-0.029841
H	5.736361	-4.700561	-1.610880
H	7.142855	-4.783717	-0.554627

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	1.332945
O1	C18	1.433145
O2	C17	1.212180
C3	H20	1.096038
C3	C4	1.532334
C3	C9	1.524025
C3	C8	1.540845
C4	C5	1.524800
C4	H21	1.094530
C4	H22	1.095897
C5	C6	1.527440
C5	H23	1.094428
C5	H24	1.093721
C6	C7	1.530753
C6	H25	1.096306
C6	H26	1.096065
C7	C11	1.524730
C7	C10	1.524422
C7	H27	1.095854
C8	H28	1.093314
C8	H29	1.094530
C8	C12	1.491902
C9	H30	1.091827
C9	H31	1.092058
C9	H32	1.091901
C10	H33	1.092101
C10	H35	1.091522
C10	H34	1.093548
C11	H38	1.093206
C11	H37	1.091990
C11	H36	1.092133
C12	C13	1.337353
C12	H39	1.085745
C13	C14	1.461248
C13	H40	1.087049
C14	C15	1.495294
C14	C16	1.350840
C15	H43	1.082373
C15	H41	1.091835
C15	H42	1.091820
C16	C17	1.465886
C16	H44	1.084124
C18	H45	1.092608
C18	C19	1.507969
C18	H46	1.092517
C19	H49	1.090335
C19	H48	1.090453
C19	H47	1.090441

Solvation input


CPCM Dielectric	-0.01698431Eh
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	-816.42775655	Eh
Nuclear Repulsion	1388.67909435	Eh
Electronic Energy	-2205.10685090	Eh
One Electron Energy	-3862.49264184	Eh
Two Electron Energy	1657.38579094	Eh
Potential Energy	-1628.86905784	Eh
Kinetic Energy	812.44130129	Eh
Virial Ratio	2.00490676
Dispersion correction	-0.019701998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.13908	25.12155	-1.01752
y	18.52520	-18.91932	-0.39412
z	-6.32649	5.93327	-0.39321
μ [Debye]			2.94816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42775655	Eh
Final Single Point Energy	-816.44745855
CPCM Dielectric	-0.01698431	Eh
Nuclear Repulsion	1388.67909435	Eh
Dispersion correction	-0.019701998	Eh

Report data

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