Hydroprene_CONF248_octanol

Title:	Hydroprene_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350849
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_CONF248_octanol
O	4.064669	-1.642779	1.298669
O	3.758313	-1.259967	-0.877278
C	-3.975952	-0.144370	0.281313
C	-3.574332	1.120788	1.049056
C	-2.393056	1.922894	0.505229
C	-2.658439	2.558150	-0.855734
C	-1.558974	3.505879	-1.339094
C	-3.011456	-1.319976	0.509203
C	-5.382922	-0.567983	0.692502
C	-0.251730	2.772377	-1.619141
C	-2.015303	4.268242	-2.577963
C	-1.680542	-1.208136	-0.153077
C	-0.506940	-1.388692	0.462932
C	0.802321	-1.330337	-0.181775
C	0.834185	-1.130062	-1.663343
C	1.882524	-1.470779	0.617843
C	3.294942	-1.441398	0.228364
C	5.485976	-1.639593	1.114057
C	6.126315	-1.882297	2.457440
H	-3.997057	0.075290	-0.792327
H	-3.371196	0.839316	2.088521
H	-4.442055	1.788880	1.089821
H	-1.498694	1.298511	0.467883
H	-2.170365	2.720574	1.222162
H	-2.810999	1.782586	-1.615362
H	-3.602019	3.113576	-0.800389
H	-1.372830	4.238227	-0.543726
H	-3.490062	-2.221482	0.106388
H	-2.889120	-1.492606	1.583309
H	-5.710897	-1.455790	0.148232
H	-5.430965	-0.800056	1.759698
H	-6.108195	0.223834	0.496958
H	0.522518	3.462351	-1.961536
H	-0.385682	2.020717	-2.402082
H	0.138836	2.265463	-0.735408
H	-1.251637	4.969411	-2.920840
H	-2.227470	3.586250	-3.405590
H	-2.923995	4.842323	-2.384518
H	-1.703962	-0.996835	-1.218771
H	-0.505059	-1.585250	1.531698
H	1.835109	-1.143626	-2.075856
H	0.373142	-0.175736	-1.925781
H	0.249406	-1.906687	-2.159515
H	1.707889	-1.621821	1.677266
H	5.804432	-0.679655	0.700846
H	5.770046	-2.419651	0.403678
H	7.210286	-1.886915	2.340997
H	5.872734	-1.100173	3.173680
H	5.833825	-2.845663	2.876458

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	1.333637
O1	C18	1.433250
O2	C17	1.212466
C3	C4	1.533412
C3	H20	1.096083
C3	C9	1.525808
C3	C8	1.537607
C4	C5	1.527918
C4	H22	1.095880
C4	H21	1.095892
C5	C6	1.525188
C5	H24	1.095389
C5	H23	1.091390
C6	H26	1.096314
C6	H25	1.096270
C6	C7	1.529918
C7	H27	1.097084
C7	C11	1.524543
C7	C10	1.524906
C8	H29	1.094747
C8	H28	1.097286
C8	C12	1.490790
C9	H32	1.091436
C9	H31	1.093194
C9	H30	1.091787
C10	H35	1.091095
C10	H34	1.093587
C10	H33	1.092135
C11	H37	1.093204
C11	H38	1.092113
C11	H36	1.091965
C12	H39	1.086692
C12	C13	1.337688
C13	C14	1.460554
C13	H40	1.086692
C14	C15	1.495383
C14	C16	1.351278
C15	H42	1.091867
C15	H41	1.082682
C15	H43	1.091467
C16	C17	1.465429
C16	H44	1.084292
C18	H46	1.092623
C18	C19	1.507852
C18	H45	1.092538
C19	H49	1.090505
C19	H47	1.090217
C19	H48	1.090422

Solvation input


CPCM Dielectric	-0.01693998Eh
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	-816.42705155	Eh
Nuclear Repulsion	1439.15822118	Eh
Electronic Energy	-2255.58527273	Eh
One Electron Energy	-3963.61394808	Eh
Two Electron Energy	1708.02867536	Eh
Potential Energy	-1628.86600766	Eh
Kinetic Energy	812.43895612	Eh
Virial Ratio	2.00490879
Dispersion correction	-0.021141783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.32663	18.33751	-0.98912
y	13.92110	-13.93550	-0.01440
z	-2.82964	3.50314	0.67350
μ [Debye]			3.04185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42705155	Eh
Final Single Point Energy	-816.44819333
CPCM Dielectric	-0.01693998	Eh
Nuclear Repulsion	1439.15822118	Eh
Dispersion correction	-0.021141783	Eh

Report data

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