Hydroprene_CONF330_octanol

Title:	Hydroprene_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350825
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_CONF330_octanol
O	3.880634	-0.977356	0.849126
O	3.390885	-2.482245	-0.729662
C	-4.039984	-0.346790	-0.304722
C	-3.200861	0.695078	-1.051618
C	-2.536964	1.760348	-0.184160
C	-1.596555	2.641784	-1.000218
C	-0.758065	3.643724	-0.199606
C	-3.219696	-1.138000	0.730597
C	-5.268394	0.263152	0.359282
C	-1.618371	4.646533	0.561317
C	0.229054	2.953914	0.738214
C	-1.970679	-1.715659	0.158968
C	-0.740645	-1.396391	0.576132
C	0.508205	-1.891882	0.003799
C	0.409579	-2.881270	-1.112626
C	1.651368	-1.396410	0.526147
C	3.026535	-1.700787	0.121802
C	5.284282	-1.102152	0.587444
C	5.726515	-0.246118	-0.578089
H	-4.391290	-1.063461	-1.056296
H	-3.836599	1.183100	-1.798315
H	-2.424094	0.175480	-1.622978
H	-1.976728	1.280661	0.622895
H	-3.300713	2.375915	0.299623
H	-0.912975	1.996637	-1.563664
H	-2.179390	3.187947	-1.750393
H	-0.168590	4.206771	-0.932314
H	-3.849016	-1.950146	1.111179
H	-2.979836	-0.504734	1.589099
H	-5.901020	-0.506636	0.806208
H	-4.996305	0.960834	1.153907
H	-5.878738	0.808703	-0.363267
H	-2.334095	5.143191	-0.097682
H	-1.003761	5.423693	1.020494
H	-2.185345	4.169404	1.363703
H	0.910781	3.676111	1.192400
H	-0.276019	2.433552	1.554910
H	0.838916	2.218953	0.207711
H	-2.102862	-2.412188	-0.664609
H	-0.640066	-0.691410	1.397112
H	1.373229	-3.217576	-1.474197
H	-0.135580	-2.445954	-1.952643
H	-0.158306	-3.756435	-0.791277
H	1.564933	-0.678230	1.333864
H	5.553490	-2.148483	0.434076
H	5.765793	-0.769263	1.506313
H	5.280380	-0.564635	-1.519865
H	5.481574	0.804039	-0.415778
H	6.809725	-0.321169	-0.683917

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	1.334855
O1	C18	1.433276
O2	C17	1.211783
C3	C4	1.532146
C3	H20	1.096310
C3	C9	1.523785
C3	C8	1.539731
C4	H22	1.095354
C4	C5	1.525793
C4	H21	1.095392
C5	C6	1.525532
C5	H23	1.093299
C5	H24	1.093746
C6	C7	1.532295
C6	H26	1.095789
C6	H25	1.095887
C7	H27	1.096067
C7	C11	1.526351
C7	C10	1.524715
C8	C12	1.490132
C8	H28	1.095658
C8	H29	1.093428
C9	H31	1.091889
C9	H30	1.092031
C9	H32	1.091890
C10	H33	1.092341
C10	H34	1.092047
C10	H35	1.092216
C11	H38	1.092489
C11	H36	1.092065
C11	H37	1.092185
C12	H39	1.086694
C12	C13	1.337513
C13	C14	1.460378
C13	H40	1.086795
C14	C15	1.494998
C14	C16	1.350985
C15	H42	1.091937
C15	H43	1.091637
C15	H41	1.082800
C16	C17	1.465341
C16	H44	1.084279
C18	H46	1.089490
C18	H45	1.091239
C18	C19	1.512227
C19	H48	1.090491
C19	H49	1.090952
C19	H47	1.089693

Solvation input


CPCM Dielectric	-0.01642490Eh
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	-816.42668840	Eh
Nuclear Repulsion	1459.54056828	Eh
Electronic Energy	-2275.96725668	Eh
One Electron Energy	-4004.47479016	Eh
Two Electron Energy	1728.50753348	Eh
Potential Energy	-1628.87160610	Eh
Kinetic Energy	812.44491771	Eh
Virial Ratio	2.00490097
Dispersion correction	-0.021547333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90025	16.01396	-0.88629
y	18.07177	-17.48114	0.59063
z	-1.02432	1.35642	0.33210
μ [Debye]			2.83572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4266884	Eh
Final Single Point Energy	-816.44823573
CPCM Dielectric	-0.0164249	Eh
Nuclear Repulsion	1459.54056828	Eh
Dispersion correction	-0.021547333	Eh

Report data

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