Hydroprene_CONF187_octanol

Title:	Hydroprene_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350878
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_CONF187_octanol
O	4.249877	-1.967588	1.349283
O	3.789132	-2.644878	-0.729855
C	-3.571556	-0.195746	-0.117037
C	-2.760083	1.094881	-0.236983
C	-3.330384	2.111518	-1.220795
C	-2.383152	3.274455	-1.508071
C	-2.010718	4.145877	-0.306033
C	-2.817817	-1.246150	0.715397
C	-4.951112	0.049242	0.482242
C	-0.995692	5.205956	-0.719127
C	-3.234982	4.797005	0.327069
C	-1.545838	-1.684739	0.073864
C	-0.335761	-1.606925	0.637666
C	0.916309	-2.013507	0.002823
C	0.842057	-2.528134	-1.399479
C	2.042342	-1.882531	0.737421
C	3.414129	-2.210281	0.337420
C	5.649728	-2.209562	1.157813
C	6.338976	-1.064175	0.451087
H	-3.706488	-0.608084	-1.125313
H	-1.740712	0.848615	-0.553634
H	-2.663856	1.541218	0.759462
H	-4.291669	2.493576	-0.866549
H	-3.544407	1.603526	-2.167267
H	-1.463911	2.873943	-1.950370
H	-2.830354	3.915891	-2.276395
H	-1.534947	3.511663	0.450624
H	-3.466848	-2.121757	0.832927
H	-2.626681	-0.859151	1.721168
H	-5.542734	0.738795	-0.121211
H	-5.520205	-0.879352	0.560527
H	-4.874299	0.473817	1.486738
H	-1.410726	5.879969	-1.473298
H	-0.094934	4.756075	-1.142140
H	-0.686851	5.817504	0.131234
H	-3.776740	5.406290	-0.401683
H	-3.936633	4.062598	0.726313
H	-2.951867	5.451139	1.154273
H	-1.647647	-2.084681	-0.931583
H	-0.253967	-1.205922	1.644454
H	0.205448	-3.414156	-1.443532
H	1.808680	-2.787607	-1.812219
H	0.384104	-1.781422	-2.050836
H	1.943399	-1.493558	1.744725
H	5.805384	-3.151666	0.629390
H	6.047315	-2.327356	2.165247
H	6.200558	-0.124727	0.987251
H	7.410214	-1.265737	0.407803
H	5.986235	-0.934759	-0.571657

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	1.334632
O1	C18	1.433456
O2	C17	1.211849
C3	C4	1.529246
C3	C9	1.523919
C3	H20	1.097656
C3	C8	1.537666
C4	H22	1.096074
C4	C5	1.525346
C4	H21	1.095460
C5	C6	1.527154
C5	H23	1.093402
C5	H24	1.095295
C6	H26	1.096244
C6	C7	1.530679
C6	H25	1.095921
C7	H27	1.095954
C7	C11	1.524339
C7	C10	1.524694
C8	H28	1.096240
C8	H29	1.094475
C8	C12	1.490589
C9	H32	1.093241
C9	H31	1.091917
C9	H30	1.090713
C10	H35	1.092011
C10	H34	1.092107
C10	H33	1.093307
C11	H36	1.093531
C11	H38	1.091930
C11	H37	1.091359
C12	H39	1.086850
C12	C13	1.337241
C13	H40	1.086791
C13	C14	1.461511
C14	C15	1.495595
C14	C16	1.350829
C15	H43	1.091589
C15	H41	1.091900
C15	H42	1.082608
C16	C17	1.466022
C16	H44	1.084321
C18	H46	1.089438
C18	H45	1.091338
C18	C19	1.512096
C19	H47	1.090502
C19	H48	1.090895
C19	H49	1.089578

Solvation input


CPCM Dielectric	-0.01632066Eh
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	-816.42887629	Eh
Nuclear Repulsion	1398.95139042	Eh
Electronic Energy	-2215.38026672	Eh
One Electron Energy	-3883.22833852	Eh
Two Electron Energy	1667.84807180	Eh
Potential Energy	-1628.86909783	Eh
Kinetic Energy	812.44022154	Eh
Virial Ratio	2.00490947
Dispersion correction	-0.019398068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.32859	20.45372	-0.87487
y	22.84396	-22.48455	0.35941
z	-3.19467	3.73614	0.54147
μ [Debye]			2.77016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42887629	Eh
Final Single Point Energy	-816.44827436
CPCM Dielectric	-0.01632066	Eh
Nuclear Repulsion	1398.95139042	Eh
Dispersion correction	-0.019398068	Eh

Report data

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