Hydroprene_CONF717_octanol

Title:	Hydroprene_CONF717_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350743
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_CONF717_octanol
O	4.820370	-2.190032	0.854274
O	3.763002	-3.977387	0.025835
C	-2.411451	0.537955	-0.674869
C	-3.274059	1.762007	-0.352853
C	-2.530125	2.909302	0.321415
C	-3.426928	4.078648	0.722440
C	-4.210944	4.748108	-0.409199
C	-1.982863	-0.194092	0.610147
C	-3.153724	-0.395602	-1.624099
C	-5.058348	5.887392	0.146601
C	-3.297394	5.254467	-1.518982
C	-1.030506	-1.315401	0.356281
C	0.280054	-1.238186	0.611535
C	1.264008	-2.283690	0.341436
C	0.767628	-3.562803	-0.252894
C	2.547975	-1.996635	0.647164
C	3.727236	-2.847069	0.461152
C	6.094914	-2.833378	0.735439
C	6.669527	-2.710935	-0.658104
H	-1.501184	0.885807	-1.178730
H	-4.120217	1.450598	0.272283
H	-3.711940	2.122462	-1.288972
H	-1.731497	3.258135	-0.341052
H	-2.027244	2.552175	1.224324
H	-4.135865	3.732818	1.483053
H	-2.809446	4.840005	1.213279
H	-4.894916	4.010323	-0.844041
H	-2.882308	-0.581709	1.101784
H	-1.522577	0.513986	1.302453
H	-4.070765	-0.775402	-1.165934
H	-3.436594	0.125483	-2.540659
H	-2.551504	-1.256802	-1.918070
H	-5.664776	6.353173	-0.632920
H	-4.431681	6.668455	0.585378
H	-5.739500	5.537560	0.925397
H	-2.561677	5.964526	-1.131545
H	-2.748647	4.446160	-2.005331
H	-3.868966	5.766399	-2.295963
H	-1.444024	-2.220277	-0.077516
H	0.668157	-0.322594	1.050377
H	1.553488	-4.286543	-0.428840
H	0.265763	-3.367021	-1.202442
H	0.025568	-4.019847	0.404668
H	2.756315	-1.021432	1.072735
H	6.027009	-3.877319	1.045726
H	6.730257	-2.316722	1.453855
H	6.080245	-3.251574	-1.398197
H	6.742099	-1.667520	-0.966702
H	7.676635	-3.129884	-0.666352

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	1.334610
O1	C18	1.432647
O2	C17	1.211775
C3	C8	1.539755
C3	C4	1.531695
C3	C9	1.524315
C3	H20	1.097025
C4	H21	1.097157
C4	C5	1.524586
C4	H22	1.094526
C5	H24	1.093469
C5	C6	1.527235
C5	H23	1.094693
C6	C7	1.530838
C6	H26	1.096299
C6	H25	1.095775
C7	H27	1.096007
C7	C10	1.524787
C7	C11	1.524005
C8	C12	1.492905
C8	H29	1.092028
C8	H28	1.095881
C9	H32	1.091216
C9	H31	1.091617
C9	H30	1.093219
C10	H34	1.093296
C10	H35	1.092188
C10	H33	1.091952
C11	H36	1.093422
C11	H37	1.091338
C11	H38	1.092002
C12	C13	1.337417
C12	H39	1.085347
C13	C14	1.460889
C13	H40	1.086975
C14	C16	1.350719
C14	C15	1.495243
C15	H42	1.091714
C15	H41	1.082743
C15	H43	1.091755
C16	H44	1.084222
C16	C17	1.465775
C18	H45	1.091193
C18	H46	1.089365
C18	C19	1.512328
C19	H47	1.089624
C19	H49	1.090804
C19	H48	1.090511

Solvation input


CPCM Dielectric	-0.01656619Eh
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	-816.42756352	Eh
Nuclear Repulsion	1365.63526062	Eh
Electronic Energy	-2182.06282414	Eh
One Electron Energy	-3816.48551150	Eh
Two Electron Energy	1634.42268736	Eh
Potential Energy	-1628.87047146	Eh
Kinetic Energy	812.44290794	Eh
Virial Ratio	2.00490454
Dispersion correction	-0.019050641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.65891	25.03764	-0.62127
y	24.70840	-23.77372	0.93468
z	-6.57124	6.67402	0.10278
μ [Debye]			2.86464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42756352	Eh
Final Single Point Energy	-816.44661416
CPCM Dielectric	-0.01656619	Eh
Nuclear Repulsion	1365.63526062	Eh
Dispersion correction	-0.019050641	Eh

Report data

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