Hydroprene_CONF70_octanol

Title:	Hydroprene_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350747
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_CONF70_octanol
O	4.037242	-1.501360	1.403462
O	3.703615	-1.387383	-0.803329
C	-4.072259	-0.442036	0.092340
C	-3.695236	1.017611	0.366381
C	-2.574040	1.598809	-0.489207
C	-2.333113	3.075520	-0.196189
C	-1.093606	3.668590	-0.868006
C	-3.048877	-1.454134	0.632572
C	-5.440972	-0.746102	0.693964
C	-1.172218	3.600649	-2.389014
C	-0.876147	5.104985	-0.406451
C	-1.722281	-1.439198	-0.046807
C	-0.542255	-1.435793	0.582999
C	0.761259	-1.423797	-0.074808
C	0.777476	-1.370470	-1.569381
C	1.848976	-1.450466	0.726506
C	3.256968	-1.444440	0.322063
C	5.458669	-1.534524	1.225377
C	5.962282	-2.919247	0.886636
H	-4.143550	-0.582249	-0.993702
H	-3.440725	1.125795	1.427609
H	-4.588622	1.633440	0.212540
H	-2.823058	1.457652	-1.545569
H	-1.643279	1.052698	-0.320518
H	-3.215549	3.657850	-0.488613
H	-2.234560	3.204448	0.887684
H	-0.226804	3.077270	-0.547566
H	-3.474990	-2.456125	0.497221
H	-2.925431	-1.317188	1.711564
H	-5.437121	-0.601575	1.777344
H	-6.209964	-0.092034	0.279286
H	-5.747023	-1.776313	0.501178
H	-2.042398	4.148168	-2.761620
H	-1.246483	2.575231	-2.754520
H	-0.286098	4.041861	-2.850024
H	-1.711396	5.744798	-0.703099
H	-0.785370	5.167896	0.680089
H	0.032262	5.532216	-0.836128
H	-1.753746	-1.453417	-1.132810
H	-0.530619	-1.425554	1.669553
H	1.776074	-1.351938	-1.987086
H	0.246644	-0.481875	-1.917725
H	0.250774	-2.232032	-1.984175
H	1.684021	-1.487022	1.797441
H	5.861501	-1.209154	2.183888
H	5.766679	-0.805888	0.473351
H	5.612747	-3.262382	-0.086486
H	7.052785	-2.904659	0.859740
H	5.659723	-3.647036	1.640366

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	1.432923
O1	C17	1.334725
O2	C17	1.212129
C3	C4	1.532258
C3	H20	1.097374
C3	C8	1.537369
C3	C9	1.525707
C4	C5	1.525419
C4	H22	1.095925
C4	H21	1.096670
C5	H24	1.092250
C5	C6	1.524658
C5	H23	1.094457
C6	C7	1.529525
C6	H25	1.096956
C6	H26	1.095954
C7	H27	1.097127
C7	C11	1.524320
C7	C10	1.524553
C8	H28	1.097214
C8	H29	1.094631
C8	C12	1.490515
C9	H30	1.092984
C9	H32	1.091865
C9	H31	1.091381
C10	H34	1.091143
C10	H33	1.093538
C10	H35	1.091974
C11	H37	1.092139
C11	H38	1.091950
C11	H36	1.093161
C12	H39	1.086552
C12	C13	1.337583
C13	C14	1.460138
C13	H40	1.086665
C14	C15	1.495612
C14	C16	1.351275
C15	H42	1.092121
C15	H41	1.082598
C15	H43	1.091677
C16	C17	1.464941
C16	H44	1.084181
C18	C19	1.511896
C18	H46	1.091478
C18	H45	1.089441
C19	H49	1.090563
C19	H48	1.090932
C19	H47	1.089441

Solvation input


CPCM Dielectric	-0.01633072Eh
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	-816.42733587	Eh
Nuclear Repulsion	1424.06172966	Eh
Electronic Energy	-2240.48906553	Eh
One Electron Energy	-3933.50496405	Eh
Two Electron Energy	1693.01589852	Eh
Potential Energy	-1628.87460843	Eh
Kinetic Energy	812.44727256	Eh
Virial Ratio	2.00489886
Dispersion correction	-0.019925542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.24602	18.27997	-0.96605
y	14.53929	-14.66644	-0.12715
z	-3.94217	4.52257	0.58041
μ [Debye]			2.88277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42733587	Eh
Final Single Point Energy	-816.44726142
CPCM Dielectric	-0.01633072	Eh
Nuclear Repulsion	1424.06172966	Eh
Dispersion correction	-0.019925542	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License