Hydroprene_CONF614_octanol

Title:	Hydroprene_CONF614_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350758
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_CONF614_octanol
O	5.024591	-2.428220	1.060240
O	3.981613	-3.961488	-0.188088
C	-1.879964	0.975940	-0.481828
C	-2.775287	2.107806	0.027718
C	-2.873677	3.302063	-0.915958
C	-3.569625	4.514143	-0.302514
C	-5.027481	4.311047	0.117977
C	-1.652764	-0.050184	0.643359
C	-2.448474	0.321366	-1.735453
C	-5.564984	5.582776	0.764874
C	-5.908913	3.893355	-1.053953
C	-0.718984	-1.151225	0.262326
C	0.562736	-1.198114	0.641659
C	1.525556	-2.229054	0.259624
C	1.030048	-3.357897	-0.586660
C	2.791735	-2.068166	0.702179
C	3.948619	-2.934181	0.454002
C	6.277353	-3.111768	0.930267
C	6.984941	-2.772039	-0.361734
H	-0.901688	1.405277	-0.731145
H	-2.385242	2.458743	0.990150
H	-3.772371	1.703434	0.236049
H	-3.376902	3.017251	-1.843745
H	-1.861710	3.601541	-1.208442
H	-2.995130	4.842837	0.570854
H	-3.529516	5.343792	-1.017930
H	-5.065813	3.515470	0.870920
H	-2.620693	-0.477070	0.928570
H	-1.263873	0.472458	1.521352
H	-1.789678	-0.455805	-2.126583
H	-3.418597	-0.140073	-1.531726
H	-2.590322	1.044554	-2.539317
H	-4.965029	5.878713	1.628262
H	-6.592978	5.454367	1.109918
H	-5.557829	6.417804	0.059200
H	-5.875112	4.636147	-1.855808
H	-5.606899	2.935364	-1.480810
H	-6.951753	3.791934	-0.746130
H	-1.120409	-1.931803	-0.376140
H	0.942338	-0.405724	1.281757
H	0.625219	-2.976670	-1.526170
H	0.212232	-3.874878	-0.080842
H	1.796444	-4.086209	-0.820420
H	3.002976	-1.196399	1.311306
H	6.137448	-4.189100	1.033713
H	6.863352	-2.771854	1.783507
H	7.970326	-3.240035	-0.361275
H	6.446543	-3.134803	-1.236913
H	7.129744	-1.695967	-0.464285

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	1.334630
O1	C18	1.433019
O2	C17	1.211911
C3	C4	1.530477
C3	C9	1.524220
C3	H20	1.097047
C3	C8	1.539674
C4	H21	1.096160
C4	H22	1.095945
C4	C5	1.525272
C5	H24	1.095131
C5	H23	1.093225
C5	C6	1.526367
C6	H26	1.096242
C6	C7	1.530818
C6	H25	1.095836
C7	C10	1.524690
C7	C11	1.524732
C7	H27	1.096054
C8	H29	1.093281
C8	C12	1.493125
C8	H28	1.095657
C9	H30	1.091325
C9	H32	1.090559
C9	H31	1.093421
C10	H35	1.093297
C10	H34	1.091932
C10	H33	1.092229
C11	H36	1.093551
C11	H38	1.092042
C11	H37	1.091406
C12	C13	1.337497
C12	H39	1.085395
C13	H40	1.087063
C13	C14	1.461441
C14	C16	1.350907
C14	C15	1.495330
C15	H41	1.091742
C15	H43	1.082795
C15	H42	1.091762
C16	H44	1.084268
C16	C17	1.466272
C18	H45	1.091292
C18	H46	1.089475
C18	C19	1.511742
C19	H48	1.089683
C19	H47	1.090873
C19	H49	1.090603

Solvation input


CPCM Dielectric	-0.01641953Eh
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	-816.42787100	Eh
Nuclear Repulsion	1356.36495582	Eh
Electronic Energy	-2172.79282681	Eh
One Electron Energy	-3797.95541112	Eh
Two Electron Energy	1625.16258430	Eh
Potential Energy	-1628.86296176	Eh
Kinetic Energy	812.43509076	Eh
Virial Ratio	2.00491458
Dispersion correction	-0.019021830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.16745	28.61052	-0.55693
y	24.49660	-23.56812	0.92848
z	-6.16409	6.43686	0.27277
μ [Debye]			2.83801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.427871	Eh
Final Single Point Energy	-816.44689283
CPCM Dielectric	-0.01641953	Eh
Nuclear Repulsion	1356.36495582	Eh
Dispersion correction	-0.019021830	Eh

Report data

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