Hydroprene_CONF143_octanol

Title:	Hydroprene_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350889
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_CONF143_octanol
O	3.387404	-0.516437	0.921360
O	3.142127	-1.471913	-1.080699
C	-4.200689	-0.185556	0.208699
C	-3.272900	0.959103	0.641294
C	-2.314824	1.460142	-0.442486
C	-1.081733	2.134556	0.145965
C	-0.137670	2.792183	-0.862413
C	-3.559719	-1.562940	0.478468
C	-5.542370	-0.114177	0.928060
C	1.043341	3.425469	-0.135027
C	0.361225	1.818584	-1.924951
C	-2.253382	-1.758130	-0.209782
C	-1.067036	-1.695879	0.404180
C	0.227246	-1.722508	-0.271131
C	0.247957	-2.106246	-1.716510
C	1.294513	-1.322629	0.453958
C	2.670894	-1.140350	-0.014162
C	4.766563	-0.240348	0.646912
C	5.309574	0.571126	1.796366
H	-4.388742	-0.098589	-0.868175
H	-2.699389	0.632327	1.516787
H	-3.873172	1.804734	0.990998
H	-2.846086	2.157260	-1.100004
H	-2.005660	0.629758	-1.080002
H	-1.401392	2.893915	0.868896
H	-0.520362	1.390267	0.725258
H	-0.692072	3.590866	-1.370600
H	-4.258082	-2.340313	0.152179
H	-3.433226	-1.678375	1.559464
H	-6.064044	0.817298	0.700989
H	-6.198979	-0.937865	0.640470
H	-5.411641	-0.160990	2.012201
H	1.640278	2.665016	0.376584
H	0.715118	4.146321	0.617081
H	1.706155	3.951097	-0.825488
H	1.044925	2.313674	-2.617955
H	0.905587	0.985030	-1.472620
H	-0.451170	1.401368	-2.521763
H	-2.298368	-1.898714	-1.286023
H	-1.044039	-1.529900	1.477892
H	-0.227175	-1.328004	-2.318778
H	-0.325495	-3.020302	-1.875529
H	1.248142	-2.260581	-2.102140
H	1.125625	-1.045452	1.488543
H	4.859274	0.310783	-0.291536
H	5.315473	-1.179096	0.539218
H	6.363727	0.784338	1.618157
H	4.790073	1.524904	1.895829
H	5.234935	0.034694	2.742895

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	1.433048
O1	C17	1.333362
O2	C17	1.212228
C3	C8	1.542986
C3	H20	1.096624
C3	C9	1.524035
C3	C4	1.535635
C4	H21	1.096442
C4	H22	1.094400
C4	C5	1.530859
C5	H24	1.091580
C5	C6	1.523687
C5	H23	1.095693
C6	H25	1.096101
C6	H26	1.097581
C6	C7	1.529887
C7	C10	1.524772
C7	C11	1.525050
C7	H27	1.097046
C8	H29	1.094476
C8	H28	1.094753
C8	C12	1.489397
C9	H32	1.092997
C9	H31	1.091927
C9	H30	1.091490
C10	H34	1.092257
C10	H33	1.093786
C10	H35	1.091945
C11	H37	1.093502
C11	H36	1.092160
C11	H38	1.090981
C12	H39	1.086316
C12	C13	1.337251
C13	H40	1.086708
C13	C14	1.460110
C14	C16	1.350821
C14	C15	1.495595
C15	H42	1.090703
C15	H43	1.083005
C15	H41	1.092766
C16	H44	1.084305
C16	C17	1.465192
C18	H45	1.092257
C18	H46	1.092771
C18	C19	1.508176
C19	H48	1.090627
C19	H47	1.090163
C19	H49	1.090526

Solvation input


CPCM Dielectric	-0.01679240Eh
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	-816.42540083	Eh
Nuclear Repulsion	1510.08444886	Eh
Electronic Energy	-2326.50984969	Eh
One Electron Energy	-4105.57980061	Eh
Two Electron Energy	1779.06995092	Eh
Potential Energy	-1628.86743817	Eh
Kinetic Energy	812.44203734	Eh
Virial Ratio	2.00490295
Dispersion correction	-0.024005231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38141	11.35895	-1.02246
y	13.77175	-13.32037	0.45138
z	0.26571	0.27591	0.54162
μ [Debye]			3.15687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42540083	Eh
Final Single Point Energy	-816.44940606
CPCM Dielectric	-0.0167924	Eh
Nuclear Repulsion	1510.08444886	Eh
Dispersion correction	-0.024005231	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License