Hydroprene_CONF244_octanol

Title:	Hydroprene_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350850
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_CONF244_octanol
O	4.101439	-2.480572	1.512711
O	3.932611	-1.990781	-0.661291
C	-3.531357	-0.011568	0.219228
C	-2.800253	1.111987	0.962166
C	-3.030603	2.509485	0.386761
C	-2.277958	2.742095	-0.919622
C	-2.553566	4.084269	-1.599131
C	-2.857844	-1.372901	0.454749
C	-4.999492	-0.073815	0.623191
C	-2.131764	5.267630	-0.735045
C	-1.855338	4.139639	-2.953359
C	-1.503232	-1.450670	-0.162359
C	-0.372785	-1.704344	0.505163
C	0.963492	-1.753167	-0.084796
C	1.082662	-1.461811	-1.546891
C	1.983778	-2.054241	0.747802
C	3.408681	-2.157445	0.418600
C	5.524660	-2.613724	1.411868
C	6.231325	-1.278952	1.478483
H	-3.487036	0.187368	-0.858127
H	-1.722317	0.919841	0.966821
H	-3.109451	1.088910	2.012877
H	-2.712537	3.247246	1.128024
H	-4.101218	2.684038	0.231868
H	-1.200533	2.652374	-0.732707
H	-2.524719	1.943580	-1.627258
H	-3.634251	4.158657	-1.772779
H	-3.488156	-2.150989	0.008853
H	-2.804925	-1.586339	1.526915
H	-5.106114	-0.350453	1.675158
H	-5.498112	0.887483	0.486260
H	-5.546602	-0.809835	0.030652
H	-2.306618	6.214739	-1.249879
H	-1.066234	5.218019	-0.494107
H	-2.680499	5.309921	0.206870
H	-0.770376	4.064707	-2.841163
H	-2.174314	3.321479	-3.602555
H	-2.065924	5.074495	-3.477019
H	-1.468864	-1.264912	-1.232564
H	-0.430373	-1.884555	1.575314
H	2.103781	-1.487025	-1.905905
H	0.666871	-0.476985	-1.768228
H	0.501862	-2.183847	-2.124513
H	1.743908	-2.242414	1.788234
H	5.793408	-3.159289	0.505728
H	5.802682	-3.232680	2.264253
H	7.309295	-1.446462	1.481781
H	5.998681	-0.642938	0.624998
H	5.977484	-0.740465	2.392233

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	1.432989
O1	C17	1.334692
O2	C17	1.211794
C3	H20	1.096464
C3	C8	1.536983
C3	C9	1.523969
C3	C4	1.532594
C4	H21	1.094937
C4	C5	1.528775
C4	H22	1.095504
C5	H23	1.093128
C5	H24	1.095754
C5	C6	1.525522
C6	C7	1.529419
C6	H26	1.095110
C6	H25	1.097193
C7	H27	1.097072
C7	C11	1.524638
C7	C10	1.524764
C8	H28	1.096147
C8	H29	1.094484
C8	C12	1.490585
C9	H31	1.091543
C9	H30	1.092946
C9	H32	1.091860
C10	H33	1.092082
C10	H35	1.090918
C10	H34	1.093557
C11	H37	1.092056
C11	H38	1.092027
C11	H36	1.093318
C12	H39	1.086750
C12	C13	1.337104
C13	C14	1.461531
C13	H40	1.086745
C14	C16	1.350870
C14	C15	1.495597
C15	H41	1.082687
C15	H42	1.091675
C15	H43	1.091930
C16	H44	1.084180
C16	C17	1.466074
C18	H46	1.089478
C18	H45	1.091309
C18	C19	1.511764
C19	H48	1.089529
C19	H47	1.090912
C19	H49	1.090570

Solvation input


CPCM Dielectric	-0.01634699Eh
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	-816.42798430	Eh
Nuclear Repulsion	1402.75981100	Eh
Electronic Energy	-2219.18779530	Eh
One Electron Energy	-3890.84270875	Eh
Two Electron Energy	1671.65491344	Eh
Potential Energy	-1628.87051338	Eh
Kinetic Energy	812.44252908	Eh
Virial Ratio	2.00490552
Dispersion correction	-0.019488673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.69441	19.69042	-1.00398
y	21.90395	-21.79197	0.11198
z	-4.39536	4.95029	0.55493
μ [Debye]			2.92965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4279843	Eh
Final Single Point Energy	-816.44747297
CPCM Dielectric	-0.01634699	Eh
Nuclear Repulsion	1402.759811	Eh
Dispersion correction	-0.019488673	Eh

Report data

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