Hydroprene_CONF170_octanol

Title:	Hydroprene_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350884
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_CONF170_octanol
O	4.191006	-2.634002	1.602139
O	4.095073	-2.220728	-0.591778
C	-3.289676	0.079769	0.059736
C	-2.498861	1.147641	0.818819
C	-2.853393	2.594962	0.484446
C	-2.537871	2.976764	-0.958506
C	-2.587055	4.477998	-1.246846
C	-2.692268	-1.316767	0.302411
C	-4.764667	0.090008	0.441172
C	-2.088768	4.764204	-2.658963
C	-3.983443	5.056559	-1.044964
C	-1.323845	-1.462793	-0.269270
C	-0.228653	-1.764266	0.436299
C	1.121493	-1.878901	-0.110959
C	1.292750	-1.640206	-1.577310
C	2.106904	-2.183686	0.761296
C	3.537130	-2.334637	0.477888
C	5.613166	-2.801333	1.546434
C	6.347640	-1.480275	1.585148
H	-3.215801	0.280714	-1.015572
H	-1.429393	1.009414	0.628928
H	-2.636146	0.979765	1.893350
H	-2.281457	3.246916	1.153256
H	-3.905375	2.789150	0.710705
H	-1.534848	2.607972	-1.203364
H	-3.222117	2.465017	-1.644990
H	-1.908355	4.975900	-0.543041
H	-3.346301	-2.057380	-0.172075
H	-2.687339	-1.540817	1.373691
H	-4.896961	-0.109931	1.507647
H	-5.235700	1.050359	0.226202
H	-5.321619	-0.671309	-0.108564
H	-2.074913	5.835408	-2.870529
H	-2.729529	4.291071	-3.407635
H	-1.074765	4.387743	-2.810207
H	-4.709609	4.564979	-1.698215
H	-4.334314	4.942591	-0.018215
H	-4.006146	6.123590	-1.275993
H	-1.246285	-1.288139	-1.339028
H	-0.327669	-1.928439	1.506040
H	0.685469	-2.346428	-2.146849
H	2.319063	-1.733517	-1.908844
H	0.938543	-0.641162	-1.838723
H	1.831596	-2.329135	1.799798
H	5.894556	-3.384848	0.668139
H	5.853911	-3.394537	2.428021
H	7.421285	-1.670910	1.618295
H	6.148181	-0.868358	0.705955
H	6.086118	-0.905668	2.474447

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	1.433053
O1	C17	1.334584
O2	C17	1.211801
C3	C8	1.538213
C3	H20	1.096414
C3	C9	1.523547
C3	C4	1.530342
C4	C5	1.527166
C4	H22	1.096196
C4	H21	1.094955
C5	H24	1.093420
C5	H23	1.095199
C5	C6	1.525594
C6	C7	1.529465
C6	H26	1.096056
C6	H25	1.096366
C7	H27	1.097215
C7	C11	1.524922
C7	C10	1.524558
C8	H29	1.094470
C8	H28	1.096086
C8	C12	1.490209
C9	H30	1.093090
C9	H32	1.091792
C9	H31	1.091035
C10	H34	1.093133
C10	H33	1.091984
C10	H35	1.092154
C11	H37	1.091015
C11	H38	1.091991
C11	H36	1.093483
C12	H39	1.086693
C12	C13	1.337221
C13	C14	1.461344
C13	H40	1.086786
C14	C16	1.350836
C14	C15	1.495490
C15	H42	1.082562
C15	H43	1.091736
C15	H41	1.091748
C16	H44	1.084175
C16	C17	1.465828
C18	H46	1.089516
C18	H45	1.091363
C18	C19	1.512000
C19	H48	1.089590
C19	H47	1.090942
C19	H49	1.090605

Solvation input


CPCM Dielectric	-0.01628905Eh
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	-816.42867993	Eh
Nuclear Repulsion	1392.01355997	Eh
Electronic Energy	-2208.44223989	Eh
One Electron Energy	-3869.33722310	Eh
Two Electron Energy	1660.89498321	Eh
Potential Energy	-1628.87342711	Eh
Kinetic Energy	812.44474718	Eh
Virial Ratio	2.00490364
Dispersion correction	-0.019391926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.42637	22.49390	-0.93247
y	23.17180	-22.96549	0.20631
z	-4.89731	5.45731	0.56000
μ [Debye]			2.81401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42867993	Eh
Final Single Point Energy	-816.44807185
CPCM Dielectric	-0.01628905	Eh
Nuclear Repulsion	1392.01355997	Eh
Dispersion correction	-0.019391926	Eh

Report data

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