Hydroprene_CONF23_octanol

Title:	Hydroprene_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350855
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_CONF23_octanol
O	3.439854	-0.877075	1.152158
O	3.199396	-1.637723	-0.936690
C	-4.151280	-0.207659	0.048534
C	-3.286803	0.961543	0.546341
C	-2.225820	1.459448	-0.431890
C	-1.315598	2.510862	0.193721
C	-0.185942	3.014894	-0.708268
C	-3.535450	-1.578225	0.396588
C	-5.557363	-0.132617	0.634358
C	0.479406	4.240081	-0.090308
C	0.857430	1.934767	-0.980569
C	-2.207949	-1.810925	-0.235773
C	-1.045377	-1.808758	0.424713
C	0.270482	-1.871345	-0.204991
C	0.327007	-2.219552	-1.658679
C	1.326047	-1.534746	0.567417
C	2.720095	-1.376079	0.145561
C	4.827727	-0.593478	0.934880
C	5.040974	0.718247	0.213741
H	-4.237372	-0.140252	-1.042845
H	-2.808958	0.674939	1.490948
H	-3.938320	1.805952	0.795653
H	-2.721297	1.883235	-1.312332
H	-1.629802	0.621444	-0.796417
H	-1.929108	3.363408	0.506862
H	-0.874570	2.106456	1.113443
H	-0.624884	3.316254	-1.667338
H	-4.227780	-2.359249	0.064848
H	-3.455995	-1.662751	1.484752
H	-5.532447	-0.163163	1.726612
H	-6.057368	0.793063	0.343869
H	-6.180188	-0.963200	0.295983
H	-0.234445	5.052587	0.060149
H	1.283175	4.623165	-0.722517
H	0.915553	4.001814	0.883595
H	1.651447	2.309210	-1.630184
H	1.327290	1.602380	-0.050395
H	0.433615	1.055869	-1.468886
H	-2.215380	-1.931577	-1.315537
H	-1.056814	-1.659765	1.501120
H	-0.089896	-1.406129	-2.258113
H	-0.281220	-3.102137	-1.860912
H	1.332522	-2.411781	-2.012063
H	1.131906	-1.286859	1.604948
H	5.308452	-1.418962	0.407040
H	5.256029	-0.548577	1.935479
H	4.671754	0.694996	-0.811136
H	4.556747	1.543038	0.738060
H	6.110032	0.932798	0.175509

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	1.433118
O1	C17	1.334277
O2	C17	1.212210
C3	C9	1.525087
C3	H20	1.096843
C3	C8	1.542349
C3	C4	1.536934
C4	H21	1.096704
C4	H22	1.095289
C4	C5	1.526607
C5	H24	1.091040
C5	H23	1.095569
C5	C6	1.524915
C6	H25	1.096032
C6	H26	1.097241
C6	C7	1.530933
C7	C10	1.525007
C7	C11	1.526253
C7	H27	1.096952
C8	H29	1.094330
C8	H28	1.095158
C8	C12	1.488720
C9	H31	1.091454
C9	H32	1.091914
C9	H30	1.092965
C10	H33	1.091965
C10	H35	1.093381
C10	H34	1.092010
C11	H36	1.092094
C11	H38	1.091116
C11	H37	1.093834
C12	H39	1.086509
C12	C13	1.337094
C13	H40	1.086730
C13	C14	1.460113
C14	C15	1.495878
C14	C16	1.350604
C15	H43	1.083002
C15	H41	1.093063
C15	H42	1.090777
C16	H44	1.084255
C16	C17	1.465096
C18	H45	1.091392
C18	H46	1.089338
C18	C19	1.511998
C19	H47	1.089604
C19	H48	1.090718
C19	H49	1.091045

Solvation input


CPCM Dielectric	-0.01661035Eh
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	-816.42540589	Eh
Nuclear Repulsion	1498.41975934	Eh
Electronic Energy	-2314.84516523	Eh
One Electron Energy	-4082.34102805	Eh
Two Electron Energy	1767.49586282	Eh
Potential Energy	-1628.86480419	Eh
Kinetic Energy	812.43939830	Eh
Virial Ratio	2.00490622
Dispersion correction	-0.023406667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14189	12.13513	-1.00677
y	16.45824	-16.01989	0.43835
z	-1.61477	2.04735	0.43259
μ [Debye]			2.99982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42540589	Eh
Final Single Point Energy	-816.44881256
CPCM Dielectric	-0.01661035	Eh
Nuclear Repulsion	1498.41975934	Eh
Dispersion correction	-0.023406667	Eh

Report data

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