Hydroprene_CONF392_octanol

Title:	Hydroprene_CONF392_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350806
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_CONF392_octanol
O	3.820621	-1.543978	-0.683557
O	3.263706	-1.465476	1.479299
C	-4.228582	-0.439901	-0.459833
C	-3.632693	0.866988	-1.000752
C	-2.604780	1.568221	-0.116235
C	-1.938583	2.743202	-0.822416
C	-0.800068	3.395739	-0.034511
C	-3.299304	-1.656310	-0.645883
C	-4.730925	-0.311067	0.973783
C	0.400057	2.464511	0.109498
C	-0.375434	4.702557	-0.695579
C	-2.053846	-1.646900	0.172814
C	-0.815811	-1.700780	-0.331452
C	0.412543	-1.645439	0.456519
C	0.274672	-1.575316	1.943921
C	1.577378	-1.634737	-0.228586
C	2.935010	-1.537367	0.314880
C	5.213298	-1.414581	-0.373733
C	5.618338	0.026651	-0.161112
H	-5.101302	-0.659115	-1.084253
H	-4.453922	1.564564	-1.197838
H	-3.180657	0.660491	-1.977555
H	-1.844367	0.854525	0.202597
H	-3.083973	1.930547	0.798549
H	-1.547288	2.413976	-1.793061
H	-2.699155	3.499573	-1.046875
H	-1.172446	3.630303	0.970410
H	-3.045400	-1.754510	-1.704840
H	-3.874242	-2.551473	-0.379824
H	-5.455741	0.500883	1.061632
H	-5.228412	-1.227377	1.298711
H	-3.930089	-0.106376	1.685848
H	0.810048	2.201619	-0.869699
H	0.149515	1.532304	0.619153
H	1.200811	2.935532	0.683202
H	-0.020924	4.531070	-1.715556
H	-1.203533	5.412225	-0.751234
H	0.434513	5.186567	-0.145882
H	-2.189591	-1.593252	1.248655
H	-0.692590	-1.752910	-1.409947
H	-0.298288	-2.428877	2.310803
H	-0.281523	-0.679807	2.229642
H	1.225531	-1.559044	2.461458
H	1.524115	-1.687196	-1.310180
H	5.726508	-1.828124	-1.241179
H	5.473393	-2.030810	0.488511
H	5.152420	0.462562	0.722249
H	6.699363	0.076553	-0.023290
H	5.366394	0.641824	-1.025659

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	1.432579
O1	C17	1.334626
O2	C17	1.212057
C3	C8	1.542019
C3	H20	1.095260
C3	C9	1.524533
C3	C4	1.534808
C4	H22	1.095957
C4	H21	1.095387
C4	C5	1.526664
C5	H23	1.090525
C5	H24	1.094411
C5	C6	1.524169
C6	H26	1.095878
C6	H25	1.097111
C6	C7	1.530626
C7	H27	1.097065
C7	C10	1.525852
C7	C11	1.524827
C8	C12	1.490476
C8	H28	1.093389
C8	H29	1.096658
C9	H32	1.090996
C9	H30	1.091943
C9	H31	1.092106
C10	H35	1.091881
C10	H34	1.091572
C10	H33	1.093632
C11	H38	1.091992
C11	H36	1.093361
C11	H37	1.092005
C12	H39	1.085697
C12	C13	1.337878
C13	H40	1.086762
C13	C14	1.460416
C14	C15	1.495423
C14	C16	1.351416
C15	H42	1.092211
C15	H43	1.082701
C15	H41	1.091537
C16	C17	1.465606
C16	H44	1.084175
C18	H45	1.089433
C18	H46	1.091262
C18	C19	1.512090
C19	H49	1.090576
C19	H47	1.089690
C19	H48	1.090917

Solvation input


CPCM Dielectric	-0.01658298Eh
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	-816.42446036	Eh
Nuclear Repulsion	1472.26667828	Eh
Electronic Energy	-2288.69113864	Eh
One Electron Energy	-4030.02476501	Eh
Two Electron Energy	1741.33362637	Eh
Potential Energy	-1628.87019931	Eh
Kinetic Energy	812.44573895	Eh
Virial Ratio	2.00489721
Dispersion correction	-0.022113339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.58141	13.59630	-0.98511
y	17.36088	-17.26345	0.09743
z	-0.93771	0.25629	-0.68143
μ [Debye]			3.05469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42446036	Eh
Final Single Point Energy	-816.4465737
CPCM Dielectric	-0.01658298	Eh
Nuclear Repulsion	1472.26667828	Eh
Dispersion correction	-0.022113339	Eh

Report data

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