Hydroprene_CONF226_octanol

Title:	Hydroprene_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350858
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_CONF226_octanol
O	4.164435	-1.976874	1.667504
O	4.070520	-1.488513	-0.511139
C	-3.494618	-0.089553	0.071260
C	-2.862135	0.983421	0.964584
C	-3.074271	2.418135	0.484751
C	-2.238523	2.764239	-0.744558
C	-2.277011	4.237302	-1.154662
C	-2.795214	-1.447501	0.249223
C	-4.987865	-0.222914	0.344294
C	-1.268268	4.505727	-2.265934
C	-3.671103	4.678864	-1.585085
C	-1.410484	-1.432490	-0.300378
C	-0.299451	-1.613227	0.421011
C	1.064187	-1.549400	-0.099788
C	1.233308	-1.256310	-1.556438
C	2.062330	-1.745986	0.788620
C	3.505933	-1.714805	0.536942
C	5.596023	-2.021360	1.636837
C	6.114665	-3.356964	1.154633
H	-3.369447	0.202468	-0.978094
H	-1.784723	0.810926	1.052182
H	-3.264264	0.869253	1.977316
H	-2.803908	3.103243	1.294944
H	-4.136345	2.592346	0.287312
H	-1.197920	2.484771	-0.542809
H	-2.551758	2.154212	-1.599590
H	-1.984560	4.835737	-0.282848
H	-3.375938	-2.210822	-0.280743
H	-2.789224	-1.730478	1.306370
H	-5.170133	-0.591711	1.356926
H	-5.502628	0.734829	0.248029
H	-5.462246	-0.917902	-0.351389
H	-1.249648	5.561416	-2.544479
H	-1.510281	3.934003	-3.165713
H	-0.255802	4.228989	-1.964250
H	-4.025444	4.085284	-2.432261
H	-4.404674	4.579252	-0.783568
H	-3.675209	5.725948	-1.895294
H	-1.336655	-1.229433	-1.365299
H	-0.397233	-1.811225	1.485102
H	0.782736	-0.291729	-1.799379
H	0.712014	-2.004950	-2.155871
H	2.269106	-1.233530	-1.870706
H	1.786487	-1.950471	1.817016
H	5.897862	-1.847521	2.669165
H	5.990966	-1.201324	1.034801
H	7.202933	-3.365390	1.229550
H	5.734113	-4.174944	1.767264
H	5.853492	-3.551554	0.114831

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	1.432607
O1	C17	1.334345
O2	C17	1.211792
C3	C9	1.523850
C3	H20	1.096398
C3	C8	1.537810
C3	C4	1.532754
C4	H21	1.094644
C4	H22	1.095613
C4	C5	1.527627
C5	H23	1.094935
C5	H24	1.094227
C5	C6	1.526258
C6	H26	1.096051
C6	C7	1.529569
C6	H25	1.096202
C7	C11	1.524380
C7	H27	1.097138
C7	C10	1.524644
C8	C12	1.489887
C8	H28	1.095793
C8	H29	1.094382
C9	H30	1.093003
C9	H32	1.091797
C9	H31	1.091567
C10	H35	1.092101
C10	H33	1.091977
C10	H34	1.093179
C11	H37	1.091090
C11	H38	1.092077
C11	H36	1.093436
C12	C13	1.336960
C12	H39	1.086618
C13	C14	1.461100
C13	H40	1.086763
C14	C15	1.495437
C14	C16	1.350631
C15	H41	1.091994
C15	H43	1.082664
C15	H42	1.091572
C16	C17	1.465709
C16	H44	1.084206
C18	H45	1.089508
C18	C19	1.511737
C18	H46	1.091277
C19	H49	1.089617
C19	H47	1.090876
C19	H48	1.090517

Solvation input


CPCM Dielectric	-0.01632961Eh
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	-816.42788669	Eh
Nuclear Repulsion	1405.86933019	Eh
Electronic Energy	-2222.29721688	Eh
One Electron Energy	-3897.07274345	Eh
Two Electron Energy	1674.77552657	Eh
Potential Energy	-1628.87804118	Eh
Kinetic Energy	812.45015449	Eh
Virial Ratio	2.00489597
Dispersion correction	-0.019654568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.60345	21.62982	-0.97363
y	16.62065	-16.68233	-0.06168
z	-5.89812	6.43230	0.53418
μ [Debye]			2.82713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42788669	Eh
Final Single Point Energy	-816.44754126
CPCM Dielectric	-0.01632961	Eh
Nuclear Repulsion	1405.86933019	Eh
Dispersion correction	-0.019654568	Eh

Report data

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