Hydroprene_CONF376_octanol

Title:	Hydroprene_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350813
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_CONF376_octanol
O	4.300729	-1.714794	1.001997
O	3.724074	-2.667937	-0.930798
C	-3.586451	-0.197028	-0.012512
C	-2.765544	1.074094	-0.231903
C	-3.379536	2.063463	-1.216985
C	-2.437437	3.203448	-1.598839
C	-1.973181	4.100411	-0.448516
C	-2.803970	-1.221156	0.827141
C	-4.928694	0.095804	0.647711
C	-0.981337	5.139049	-0.960576
C	-3.143528	4.779423	0.253228
C	-1.575820	-1.713557	0.140864
C	-0.332305	-1.587908	0.616272
C	0.881540	-2.041985	-0.059668
C	0.723170	-2.720477	-1.382927
C	2.052162	-1.798453	0.568512
C	3.404222	-2.121104	0.102772
C	5.688057	-1.939894	0.723013
C	6.483885	-1.396318	1.883270
H	-3.781007	-0.651459	-0.992554
H	-1.770612	0.799833	-0.598890
H	-2.603952	1.555182	0.739573
H	-4.313533	2.471249	-0.820993
H	-3.654853	1.526266	-2.130873
H	-1.555744	2.777828	-2.091155
H	-2.926831	3.831804	-2.352135
H	-1.450659	3.479906	0.288306
H	-3.459061	-2.077874	1.022770
H	-2.552322	-0.788329	1.800328
H	-4.792604	0.565329	1.625373
H	-5.544193	0.764620	0.044950
H	-5.503165	-0.820179	0.800216
H	-1.445567	5.798261	-1.698744
H	-0.118613	4.669016	-1.437435
H	-0.605307	5.767693	-0.150795
H	-3.823502	4.062200	0.716202
H	-2.795890	5.447246	1.044139
H	-3.727695	5.379713	-0.449602
H	-1.740548	-2.194364	-0.819672
H	-0.189569	-1.099059	1.576317
H	0.224806	-2.054767	-2.090369
H	0.086221	-3.600910	-1.279992
H	1.663502	-3.032207	-1.819454
H	2.012125	-1.298372	1.529590
H	5.966426	-1.437624	-0.206561
H	5.872581	-3.009013	0.593621
H	6.231043	-1.899211	2.817316
H	7.545569	-1.558593	1.696496
H	6.329560	-0.324569	2.012613

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	1.333198
O1	C18	1.432893
O2	C17	1.212270
C3	C4	1.528977
C3	C9	1.524225
C3	H20	1.097653
C3	C8	1.538224
C4	H22	1.096049
C4	C5	1.525196
C4	H21	1.095348
C5	C6	1.527393
C5	H23	1.093366
C5	H24	1.095249
C6	H25	1.095860
C6	H26	1.096263
C6	C7	1.530790
C7	C11	1.524209
C7	H27	1.095884
C7	C10	1.524706
C8	H28	1.096075
C8	H29	1.094422
C8	C12	1.490566
C9	H30	1.093068
C9	H32	1.091925
C9	H31	1.090630
C10	H35	1.091942
C10	H33	1.093143
C10	H34	1.092071
C11	H38	1.093421
C11	H37	1.091962
C11	H36	1.091384
C12	H39	1.086711
C12	C13	1.337210
C13	H40	1.086754
C13	C14	1.461677
C14	C15	1.495475
C14	C16	1.350657
C15	H41	1.091792
C15	H42	1.091541
C15	H43	1.082569
C16	C17	1.465975
C16	H44	1.084138
C18	H46	1.092615
C18	C19	1.508315
C18	H45	1.092645
C19	H49	1.090501
C19	H48	1.090133
C19	H47	1.090538

Solvation input


CPCM Dielectric	-0.01682238Eh
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	-816.42995387	Eh
Nuclear Repulsion	1394.91545316	Eh
Electronic Energy	-2211.34540703	Eh
One Electron Energy	-3875.09429116	Eh
Two Electron Energy	1663.74888413	Eh
Potential Energy	-1628.86954741	Eh
Kinetic Energy	812.43959353	Eh
Virial Ratio	2.00491158
Dispersion correction	-0.019142736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.08692	20.24088	-0.84604
y	21.79568	-21.38984	0.40585
z	-0.45504	1.08389	0.62885
μ [Debye]			2.87115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42995387	Eh
Final Single Point Energy	-816.44909661
CPCM Dielectric	-0.01682238	Eh
Nuclear Repulsion	1394.91545316	Eh
Dispersion correction	-0.019142736	Eh

Report data

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