Hydroprene_CONF240_octanol

Title:	Hydroprene_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350851
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_CONF240_octanol
O	4.292147	-3.292060	1.706038
O	4.651732	-1.811248	0.070838
C	-2.847227	0.160763	0.321059
C	-2.688229	1.329715	-0.654004
C	-3.572308	2.532417	-0.342323
C	-3.391780	3.661038	-1.350868
C	-4.220842	4.916531	-1.072888
C	-2.210606	-1.130671	-0.227319
C	-2.306351	0.488801	1.707860
C	-3.834156	6.032694	-2.037399
C	-5.719379	4.645562	-1.152959
C	-0.744373	-1.018805	-0.474668
C	0.188108	-1.690405	0.209391
C	1.629953	-1.585323	-0.004251
C	2.101575	-0.647801	-1.069956
C	2.418590	-2.345145	0.786966
C	3.882589	-2.423104	0.779932
C	5.696796	-3.532189	1.855977
C	6.212861	-4.543472	0.857782
H	-3.918952	-0.049057	0.417471
H	-2.920020	0.982398	-1.667399
H	-1.640261	1.649559	-0.676410
H	-3.352758	2.913108	0.660221
H	-4.616581	2.205655	-0.322807
H	-2.332225	3.939400	-1.376034
H	-3.629479	3.294353	-2.357083
H	-3.989712	5.254774	-0.055218
H	-2.708322	-1.384449	-1.169578
H	-2.409466	-1.951896	0.466492
H	-2.839070	1.324553	2.163114
H	-2.407511	-0.362148	2.384916
H	-1.247780	0.755999	1.673295
H	-2.771233	6.273695	-1.969096
H	-4.391274	6.949568	-1.833660
H	-4.040094	5.748386	-3.072733
H	-6.050120	3.909588	-0.418885
H	-6.295499	5.555978	-0.974828
H	-5.996124	4.270566	-2.142226
H	-0.442906	-0.337116	-1.263986
H	-0.130790	-2.372532	0.993098
H	1.674094	-0.927566	-2.034780
H	3.179246	-0.623661	-1.172677
H	1.757165	0.366439	-0.858220
H	1.933258	-2.980597	1.519359
H	5.802944	-3.913847	2.870885
H	6.253569	-2.595676	1.795569
H	5.670854	-5.486862	0.932118
H	6.145573	-4.184885	-0.168822
H	7.263323	-4.748124	1.068803

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	1.432893
O1	C17	1.334352
O2	C17	1.211925
C3	C9	1.524261
C3	H20	1.096318
C3	C4	1.530515
C3	C8	1.540716
C4	H21	1.096050
C4	C5	1.524871
C4	H22	1.095919
C5	C6	1.524316
C5	H24	1.094377
C5	H23	1.094633
C6	H25	1.095799
C6	C7	1.529993
C6	H26	1.097008
C7	C11	1.524942
C7	H27	1.097033
C7	C10	1.525001
C8	C12	1.491152
C8	H28	1.095434
C8	H29	1.093311
C9	H32	1.092320
C9	H30	1.090654
C9	H31	1.092132
C10	H35	1.093233
C10	H33	1.092040
C10	H34	1.092038
C11	H37	1.092017
C11	H36	1.090831
C11	H38	1.093553
C12	C13	1.337350
C12	H39	1.085636
C13	C14	1.461370
C13	H40	1.086826
C14	C15	1.495694
C14	C16	1.351037
C15	H43	1.091849
C15	H42	1.082825
C15	H41	1.091739
C16	C17	1.466090
C16	H44	1.084318
C18	H46	1.091193
C18	H45	1.089481
C18	C19	1.511757
C19	H49	1.090817
C19	H47	1.090542
C19	H48	1.089508

Solvation input


CPCM Dielectric	-0.01641934Eh
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	-816.42873708	Eh
Nuclear Repulsion	1364.31719174	Eh
Electronic Energy	-2180.74592883	Eh
One Electron Energy	-3813.93949000	Eh
Two Electron Energy	1633.19356117	Eh
Potential Energy	-1628.87207805	Eh
Kinetic Energy	812.44334096	Eh
Virial Ratio	2.00490544
Dispersion correction	-0.018944859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.71281	25.60218	-1.11063
y	21.91958	-22.09122	-0.17165
z	-6.08713	6.37355	0.28641
μ [Debye]			2.94783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42873708	Eh
Final Single Point Energy	-816.44768194
CPCM Dielectric	-0.01641934	Eh
Nuclear Repulsion	1364.31719174	Eh
Dispersion correction	-0.018944859	Eh

Report data

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