Hydroprene_CONF767_octanol

Title:	Hydroprene_CONF767_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350739
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_CONF767_octanol
O	4.235947	-3.161127	-0.031622
O	4.140553	-1.416859	1.363036
C	-3.271673	-0.087207	-0.561472
C	-3.748761	0.905256	0.506271
C	-3.910281	2.343538	0.016481
C	-2.576813	3.058734	-0.179260
C	-2.687459	4.531910	-0.576803
C	-2.641339	-1.339238	0.073771
C	-4.419636	-0.491824	-1.479463
C	-1.316322	5.197278	-0.528887
C	-3.316867	4.710520	-1.954411
C	-1.285544	-1.074000	0.635612
C	-0.179817	-1.728947	0.264711
C	1.167203	-1.466431	0.767648
C	1.332059	-0.347793	1.746504
C	2.155553	-2.257152	0.295431
C	3.583846	-2.196506	0.620829
C	5.655668	-3.265112	0.131566
C	6.405974	-2.308955	-0.767809
H	-2.502213	0.392735	-1.176714
H	-3.059517	0.912992	1.357136
H	-4.702124	0.542430	0.905677
H	-4.500877	2.902092	0.749818
H	-4.493724	2.358090	-0.908861
H	-2.011532	2.989759	0.757235
H	-1.973450	2.537679	-0.931920
H	-3.329989	5.031902	0.158562
H	-2.577286	-2.141434	-0.666478
H	-3.307441	-1.699921	0.867642
H	-4.072784	-1.127298	-2.296479
H	-5.183551	-1.047328	-0.929281
H	-4.905421	0.376336	-1.928417
H	-1.376015	6.258751	-0.778029
H	-0.627708	4.733137	-1.239962
H	-0.866034	5.118403	0.462872
H	-2.727431	4.201227	-2.721771
H	-4.332155	4.314248	-2.002885
H	-3.370890	5.765684	-2.230465
H	-1.216308	-0.284489	1.377937
H	-0.266928	-2.524323	-0.470707
H	0.746500	-0.546409	2.646465
H	0.949186	0.582623	1.322738
H	2.360645	-0.186844	2.043770
H	1.883731	-3.033225	-0.411176
H	5.887394	-4.295960	-0.134059
H	5.931472	-3.123518	1.177921
H	6.141901	-2.459042	-1.815220
H	6.222332	-1.266444	-0.509473
H	7.476883	-2.490777	-0.667022

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	1.334699
O1	C18	1.432847
O2	C17	1.211876
C3	C8	1.538972
C3	C4	1.533842
C3	H20	1.095872
C3	C9	1.524546
C4	C5	1.527952
C4	H22	1.095477
C4	H21	1.095029
C5	H24	1.094018
C5	H23	1.094792
C5	C6	1.525764
C6	C7	1.529879
C6	H25	1.096049
C6	H26	1.096377
C7	H27	1.097086
C7	C11	1.525077
C7	C10	1.524804
C8	H29	1.097276
C8	H28	1.093430
C8	C12	1.491374
C9	H30	1.091627
C9	H32	1.091443
C9	H31	1.093092
C10	H33	1.091952
C10	H35	1.092047
C10	H34	1.093272
C11	H36	1.093460
C11	H38	1.092014
C11	H37	1.090959
C12	H39	1.085895
C12	C13	1.337593
C13	C14	1.461617
C13	H40	1.086762
C14	C15	1.495556
C14	C16	1.350949
C15	H42	1.091716
C15	H43	1.082710
C15	H41	1.091905
C16	C17	1.466146
C16	H44	1.084191
C18	H46	1.091318
C18	H45	1.089450
C18	C19	1.511976
C19	H47	1.090564
C19	H49	1.090900
C19	H48	1.089629

Solvation input


CPCM Dielectric	-0.01661572Eh
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	-816.42708018	Eh
Nuclear Repulsion	1390.37138829	Eh
Electronic Energy	-2206.79846846	Eh
One Electron Energy	-3866.00012218	Eh
Two Electron Energy	1659.20165371	Eh
Potential Energy	-1628.86184858	Eh
Kinetic Energy	812.43476841	Eh
Virial Ratio	2.00491401
Dispersion correction	-0.019200510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.34233	21.33187	-1.01047
y	21.31593	-21.51558	-0.19966
z	-7.62165	7.14601	-0.47564
μ [Debye]			2.88373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42708018	Eh
Final Single Point Energy	-816.44628069
CPCM Dielectric	-0.01661572	Eh
Nuclear Repulsion	1390.37138829	Eh
Dispersion correction	-0.019200510	Eh

Report data

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