Hydroprene_CONF440_octanol

Title:	Hydroprene_CONF440_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350796
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_CONF440_octanol
O	4.189206	-3.367949	-0.344655
O	4.172904	-2.001052	1.424583
C	-2.960194	-0.145127	-0.654505
C	-2.943828	1.166492	0.132183
C	-3.183200	2.414247	-0.710949
C	-3.021139	3.697850	0.095070
C	-3.315397	4.985668	-0.676320
C	-2.594086	-1.348607	0.233817
C	-4.307438	-0.398606	-1.321507
C	-3.295708	6.185532	0.264055
C	-2.340393	5.200451	-1.828936
C	-1.230621	-1.248068	0.833645
C	-0.160660	-1.881531	0.341312
C	1.199883	-1.779286	0.863573
C	1.417797	-0.898422	2.052418
C	2.150274	-2.489830	0.218366
C	3.581570	-2.560345	0.526815
C	5.605357	-3.559788	-0.238026
C	6.384049	-2.445618	-0.900419
H	-2.196700	-0.079007	-1.439572
H	-1.975762	1.276550	0.631629
H	-3.692493	1.113225	0.932043
H	-4.187447	2.392887	-1.145187
H	-2.485182	2.408436	-1.554233
H	-3.685317	3.649503	0.965448
H	-2.002165	3.749888	0.497907
H	-4.325631	4.903106	-1.096031
H	-2.662027	-2.259340	-0.367071
H	-3.339867	-1.437157	1.031289
H	-5.113866	-0.423881	-0.583923
H	-4.554434	0.371132	-2.053347
H	-4.313268	-1.354910	-1.848444
H	-3.537563	7.111319	-0.262159
H	-2.309492	6.315554	0.717429
H	-4.017547	6.072323	1.075797
H	-2.551317	6.133149	-2.356361
H	-1.310716	5.256512	-1.465007
H	-2.384363	4.398661	-2.567466
H	-1.123070	-0.602264	1.699031
H	-0.292675	-2.528253	-0.522336
H	1.089447	0.119280	1.832492
H	2.451537	-0.857527	2.372032
H	0.815442	-1.246537	2.893862
H	1.840624	-3.083895	-0.634198
H	5.792663	-4.505809	-0.744698
H	5.897543	-3.681287	0.806317
H	6.240252	-1.486714	-0.403152
H	7.448195	-2.682520	-0.860620
H	6.108466	-2.337225	-1.950040

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	1.433058
O1	C17	1.334506
O2	C17	1.211805
C3	H20	1.097099
C3	C9	1.524536
C3	C4	1.529539
C3	C8	1.539972
C4	C5	1.524816
C4	H22	1.096865
C4	H21	1.094857
C5	C6	1.524325
C5	H23	1.094318
C5	H24	1.094710
C6	H25	1.095914
C6	C7	1.529740
C6	H26	1.096947
C7	H27	1.097063
C7	C11	1.524890
C7	C10	1.524587
C8	H28	1.093214
C8	H29	1.095441
C8	C12	1.492963
C9	H30	1.093158
C9	H31	1.090456
C9	H32	1.091885
C10	H33	1.092006
C10	H34	1.093195
C10	H35	1.092151
C11	H36	1.092058
C11	H38	1.090975
C11	H37	1.093536
C12	C13	1.337342
C12	H39	1.085137
C13	C14	1.460920
C13	H40	1.086998
C14	C15	1.495580
C14	C16	1.350706
C15	H41	1.091741
C15	H42	1.082794
C15	H43	1.091807
C16	C17	1.465852
C16	H44	1.084279
C18	H46	1.091232
C18	H45	1.089383
C18	C19	1.512118
C19	H49	1.090596
C19	H48	1.090923
C19	H47	1.089701

Solvation input


CPCM Dielectric	-0.01638118Eh
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	-816.42871137	Eh
Nuclear Repulsion	1369.92895381	Eh
Electronic Energy	-2186.35766517	Eh
One Electron Energy	-3825.14468510	Eh
Two Electron Energy	1638.78701992	Eh
Potential Energy	-1628.87259927	Eh
Kinetic Energy	812.44388790	Eh
Virial Ratio	2.00490474
Dispersion correction	-0.018571541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.84644	21.86611	-0.98033
y	24.99444	-25.05698	-0.06254
z	-6.15481	5.51986	-0.63494
μ [Debye]			2.97305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42871137	Eh
Final Single Point Energy	-816.44728291
CPCM Dielectric	-0.01638118	Eh
Nuclear Repulsion	1369.92895381	Eh
Dispersion correction	-0.018571541	Eh

Report data

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