Hydroprene_CONF588_octanol

Title:	Hydroprene_CONF588_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350764
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_CONF588_octanol
O	5.085376	-2.603150	-0.254619
O	3.813451	-4.003187	0.936498
C	-2.317639	0.353338	-0.879214
C	-2.909844	1.636443	-1.471447
C	-3.622498	2.562288	-0.490964
C	-4.181089	3.800422	-1.184012
C	-4.980803	4.743904	-0.284166
C	-1.210728	0.667359	0.143913
C	-3.391508	-0.561128	-0.298105
C	-4.130530	5.335405	0.835386
C	-5.611352	5.857658	-1.113532
C	-0.426684	-0.537149	0.542965
C	0.856153	-0.729415	0.216575
C	1.653813	-1.904792	0.559876
C	0.982447	-2.990420	1.339225
C	2.936022	-1.911670	0.134778
C	3.943559	-2.957289	0.338552
C	6.211916	-3.484891	-0.171868
C	6.967736	-3.329035	1.127929
H	-1.842703	-0.180234	-1.710574
H	-3.609973	1.354424	-2.265523
H	-2.107342	2.195310	-1.965461
H	-2.931320	2.862791	0.301230
H	-4.441742	2.029233	0.002721
H	-3.358791	4.361491	-1.645019
H	-4.824207	3.477610	-2.010734
H	-5.791649	4.164203	0.174084
H	-1.663979	1.107860	1.038493
H	-0.536861	1.420341	-0.274677
H	-3.838714	-0.143461	0.606424
H	-4.196630	-0.724174	-1.017619
H	-2.992414	-1.542995	-0.038387
H	-3.731601	4.571576	1.504443
H	-4.712553	6.026100	1.449087
H	-3.282355	5.893506	0.429580
H	-4.845948	6.469109	-1.598811
H	-6.257660	5.458070	-1.897927
H	-6.218690	6.523299	-0.496724
H	-0.955961	-1.290784	1.117868
H	1.365411	0.041949	-0.355300
H	0.619579	-2.601220	2.292474
H	1.629048	-3.834397	1.543485
H	0.107783	-3.355267	0.797299
H	3.284039	-1.051719	-0.426445
H	6.842896	-3.201023	-1.013420
H	5.900433	-4.519242	-0.327376
H	7.288297	-2.297816	1.280017
H	6.378562	-3.640263	1.990009
H	7.862658	-3.952103	1.096024

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	1.334546
O1	C18	1.432971
O2	C17	1.211763
C3	H20	1.096094
C3	C4	1.532255
C3	C9	1.525493
C3	C8	1.539692
C4	C5	1.525258
C4	H22	1.095624
C4	H21	1.095569
C5	C6	1.524898
C5	H24	1.095004
C5	H23	1.093435
C6	C7	1.529517
C6	H25	1.097041
C6	H26	1.096028
C7	C10	1.525200
C7	H27	1.097049
C7	C11	1.525086
C8	H29	1.093753
C8	C12	1.491579
C8	H28	1.095331
C9	H32	1.091234
C9	H30	1.092068
C9	H31	1.092019
C10	H35	1.093415
C10	H33	1.090970
C10	H34	1.091989
C11	H36	1.093257
C11	H38	1.091966
C11	H37	1.092090
C12	C13	1.337598
C12	H39	1.085640
C13	C14	1.461379
C13	H40	1.086916
C14	C16	1.350857
C14	C15	1.495562
C15	H41	1.091711
C15	H42	1.082641
C15	H43	1.091712
C16	H44	1.084252
C16	C17	1.466279
C18	H46	1.091369
C18	H45	1.089462
C18	C19	1.511631
C19	H48	1.089574
C19	H49	1.090925
C19	H47	1.090552

Solvation input


CPCM Dielectric	-0.01647176Eh
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	-816.42799839	Eh
Nuclear Repulsion	1350.66400043	Eh
Electronic Energy	-2167.09199882	Eh
One Electron Energy	-3786.56272800	Eh
Two Electron Energy	1619.47072918	Eh
Potential Energy	-1628.86529717	Eh
Kinetic Energy	812.43729878	Eh
Virial Ratio	2.00491201
Dispersion correction	-0.018681866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.86391	28.32599	-0.53792
y	24.06554	-23.14764	0.91790
z	-1.49424	1.15473	-0.33951
μ [Debye]			2.83859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42799839	Eh
Final Single Point Energy	-816.44668025
CPCM Dielectric	-0.01647176	Eh
Nuclear Repulsion	1350.66400043	Eh
Dispersion correction	-0.018681866	Eh

Report data

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