Hydroprene_CONF227_octanol

Title:	Hydroprene_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350857
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_CONF227_octanol
O	3.992489	-1.000462	1.162371
O	3.630580	-1.726235	-0.920628
C	-3.831979	-0.304226	0.031045
C	-3.083753	1.006819	0.279948
C	-3.483449	2.143262	-0.652631
C	-2.731657	3.446777	-0.390571
C	-1.202891	3.360284	-0.440499
C	-3.083579	-1.493370	0.662917
C	-5.263677	-0.248801	0.549932
C	-0.697117	2.767380	-1.750687
C	-0.592690	4.738310	-0.208612
C	-1.778260	-1.750297	-0.008985
C	-0.582362	-1.547661	0.554123
C	0.706989	-1.704173	-0.114819
C	0.696860	-2.182194	-1.531749
C	1.803374	-1.378016	0.604075
C	3.201900	-1.405880	0.166677
C	5.408848	-0.961200	0.948300
C	6.053794	-2.314865	1.141214
H	-3.868172	-0.476630	-1.052303
H	-2.011265	0.828079	0.170878
H	-3.231016	1.312040	1.323485
H	-4.555552	2.343788	-0.565942
H	-3.325522	1.825479	-1.688453
H	-3.062617	4.194403	-1.120846
H	-3.025699	3.836266	0.590361
H	-0.864881	2.710994	0.374904
H	-3.710695	-2.386920	0.575029
H	-2.937122	-1.309543	1.731808
H	-5.807603	-1.167475	0.321270
H	-5.283184	-0.115492	1.634531
H	-5.824182	0.576559	0.107970
H	-1.041010	3.351613	-2.608679
H	-1.031419	1.738776	-1.899290
H	0.394479	2.754838	-1.779617
H	-0.870368	5.433213	-1.005551
H	-0.927795	5.172161	0.736060
H	0.497942	4.693410	-0.178780
H	-1.841339	-2.082657	-1.041550
H	-0.546142	-1.206684	1.585266
H	0.178543	-1.460182	-2.166790
H	0.145759	-3.120821	-1.610518
H	1.688266	-2.336807	-1.938936
H	1.653137	-1.043561	1.624524
H	5.778760	-0.255853	1.691642
H	5.635068	-0.551099	-0.037362
H	5.839099	-2.719410	2.130930
H	5.731102	-3.038513	0.393117
H	7.136138	-2.209510	1.054545

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	1.432983
O1	C17	1.334467
O2	C17	1.211869
C3	C4	1.529913
C3	H20	1.097577
C3	C9	1.523836
C3	C8	1.540593
C4	H22	1.097185
C4	C5	1.523471
C4	H21	1.092737
C5	H23	1.094135
C5	H24	1.094922
C5	C6	1.527422
C6	C7	1.532025
C6	H26	1.095623
C6	H25	1.096258
C7	H27	1.095769
C7	C11	1.524819
C7	C10	1.524446
C8	H28	1.095185
C8	H29	1.094427
C8	C12	1.490410
C9	H30	1.091835
C9	H31	1.092935
C9	H32	1.091199
C10	H35	1.092051
C10	H33	1.093499
C10	H34	1.091727
C11	H36	1.093210
C11	H38	1.091963
C11	H37	1.092212
C12	H39	1.086569
C12	C13	1.337282
C13	C14	1.460960
C13	H40	1.086661
C14	C16	1.351017
C14	C15	1.495425
C15	H41	1.092351
C15	H42	1.091301
C15	H43	1.082863
C16	H44	1.084319
C16	C17	1.465595
C18	H45	1.089452
C18	H46	1.091278
C18	C19	1.511814
C19	H47	1.090545
C19	H49	1.090908
C19	H48	1.089700

Solvation input


CPCM Dielectric	-0.01628050Eh
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	-816.42784513	Eh
Nuclear Repulsion	1437.81148890	Eh
Electronic Energy	-2254.23933403	Eh
One Electron Energy	-3960.99875729	Eh
Two Electron Energy	1706.75942326	Eh
Potential Energy	-1628.87329466	Eh
Kinetic Energy	812.44544952	Eh
Virial Ratio	2.00490174
Dispersion correction	-0.020413238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.91217	17.01019	-0.90197
y	14.52922	-14.37360	0.15562
z	-2.40407	3.01993	0.61586
μ [Debye]			2.80412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42784513	Eh
Final Single Point Energy	-816.44825837
CPCM Dielectric	-0.0162805	Eh
Nuclear Repulsion	1437.8114889	Eh
Dispersion correction	-0.020413238	Eh

Report data

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