Hydroprene_CONF348_octanol

Title:	Hydroprene_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350821
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_CONF348_octanol
O	4.398224	-2.448673	1.431927
O	4.220975	-1.959438	-0.736529
C	-3.246623	0.093679	0.123080
C	-2.484686	1.242320	0.786513
C	-2.952124	2.647531	0.414153
C	-2.759737	2.980632	-1.062198
C	-2.937776	4.459777	-1.408524
C	-2.558949	-1.252315	0.403050
C	-4.700223	0.042727	0.577272
C	-2.554155	4.717723	-2.861260
C	-4.357413	4.946036	-1.136766
C	-1.204743	-1.345701	-0.213065
C	-0.076152	-1.611374	0.453200
C	1.255937	-1.687437	-0.143600
C	1.369485	-1.422891	-1.611333
C	2.278845	-1.987735	0.686080
C	3.699071	-2.117090	0.346081
C	5.813508	-2.624720	1.292782
C	6.359210	-3.041263	2.635391
H	-3.235000	0.241384	-0.963313
H	-1.420993	1.161532	0.538574
H	-2.548274	1.116202	1.873634
H	-2.380391	3.364503	1.012991
H	-3.996922	2.788015	0.704523
H	-1.750779	2.671369	-1.359624
H	-3.448298	2.390449	-1.677867
H	-2.254057	5.036063	-0.772819
H	-3.184318	-2.050044	-0.014757
H	-2.503042	-1.428731	1.481800
H	-4.770544	-0.101087	1.658602
H	-5.238096	0.960103	0.333493
H	-5.236417	-0.779942	0.099808
H	-2.632208	5.776949	-3.115004
H	-3.205930	4.168477	-3.545815
H	-1.527319	4.407215	-3.065921
H	-5.085180	4.375079	-1.719989
H	-4.634031	4.853176	-0.085391
H	-4.474080	5.997440	-1.407953
H	-1.170212	-1.172142	-1.285392
H	-0.131405	-1.781076	1.525206
H	0.974867	-0.432530	-1.846482
H	0.766813	-2.140880	-2.171096
H	2.386635	-1.478008	-1.978161
H	2.045230	-2.158831	1.730957
H	6.272336	-1.690510	0.960199
H	6.021791	-3.386583	0.538057
H	7.437405	-3.181465	2.555089
H	6.179331	-2.283568	3.398738
H	5.926239	-3.983832	2.971972

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	1.432963
O1	C17	1.333351
O2	C17	1.212140
C3	C8	1.537198
C3	H20	1.096450
C3	C9	1.523758
C3	C4	1.529728
C4	C5	1.527013
C4	H22	1.096258
C4	H21	1.095191
C5	H24	1.093459
C5	H23	1.095233
C5	C6	1.525641
C6	C7	1.529546
C6	H26	1.096121
C6	H25	1.096404
C7	H27	1.097132
C7	C10	1.524514
C7	C11	1.525015
C8	H29	1.094509
C8	H28	1.096367
C8	C12	1.490702
C9	H30	1.093116
C9	H31	1.091015
C9	H32	1.091907
C10	H33	1.091988
C10	H34	1.093205
C10	H35	1.092105
C11	H38	1.092064
C11	H37	1.091114
C11	H36	1.093520
C12	H39	1.086830
C12	C13	1.337239
C13	H40	1.086761
C13	C14	1.461649
C14	C15	1.495700
C14	C16	1.350884
C15	H41	1.091711
C15	H43	1.082679
C15	H42	1.091813
C16	C17	1.466074
C16	H44	1.084259
C18	H46	1.092441
C18	C19	1.507945
C18	H45	1.092649
C19	H48	1.090485
C19	H47	1.090234
C19	H49	1.090498

Solvation input


CPCM Dielectric	-0.01682655Eh
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	-816.42992932	Eh
Nuclear Repulsion	1382.10040852	Eh
Electronic Energy	-2198.53033784	Eh
One Electron Energy	-3849.44837618	Eh
Two Electron Energy	1650.91803834	Eh
Potential Energy	-1628.86999428	Eh
Kinetic Energy	812.44006497	Eh
Virial Ratio	2.00491096
Dispersion correction	-0.019064147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.25241	24.30323	-0.94918
y	19.93987	-19.87564	0.06423
z	-3.26809	3.89327	0.62518
μ [Debye]			2.89355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42992932	Eh
Final Single Point Energy	-816.44899346
CPCM Dielectric	-0.01682655	Eh
Nuclear Repulsion	1382.10040852	Eh
Dispersion correction	-0.019064147	Eh

Report data

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