Hydroprene_CONF32_octanol

Title:	Hydroprene_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350830
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_CONF32_octanol
O	3.615141	-0.695453	1.175060
O	3.306470	-1.176639	-0.985963
C	-4.205633	-0.345999	0.141206
C	-3.468179	0.936568	0.550725
C	-2.516499	1.503037	-0.501057
C	-1.587627	2.563467	0.077500
C	-0.640880	3.221526	-0.927617
C	-3.401437	-1.610179	0.504596
C	-5.578788	-0.421278	0.799527
C	0.124585	4.361018	-0.263715
C	0.330958	2.220553	-1.544032
C	-2.072808	-1.692011	-0.163149
C	-0.897550	-1.575935	0.464869
C	0.404358	-1.549218	-0.197046
C	0.439157	-1.838536	-1.664018
C	1.469793	-1.222606	0.567222
C	2.858976	-1.047687	0.133300
C	5.015847	-0.476764	0.968491
C	5.804248	-1.766454	0.987831
H	-4.352481	-0.334686	-0.945716
H	-2.917587	0.746250	1.480022
H	-4.200108	1.711395	0.801043
H	-3.102420	1.931726	-1.321461
H	-1.926367	0.698456	-0.942908
H	-2.193643	3.342051	0.555282
H	-0.990490	2.113507	0.880665
H	-1.248166	3.647967	-1.735507
H	-3.992609	-2.486623	0.217490
H	-3.279852	-1.650118	1.591518
H	-5.495270	-0.405205	1.889211
H	-6.203713	0.424231	0.506661
H	-6.109922	-1.334681	0.523865
H	-0.551262	5.111801	0.151345
H	0.783960	4.868385	-0.970890
H	0.746695	3.991429	0.555877
H	0.929627	1.726936	-0.772995
H	-0.178905	1.443550	-2.115498
H	1.023924	2.715715	-2.227602
H	-2.096916	-1.818926	-1.241706
H	-0.892036	-1.432536	1.542011
H	-0.065052	-1.042815	-2.217593
H	-0.100078	-2.761738	-1.880943
H	1.443603	-1.932896	-2.057044
H	1.295350	-1.038533	1.621329
H	5.318055	0.164800	1.795564
H	5.183709	0.075939	0.042664
H	5.644546	-2.314763	1.916919
H	5.552247	-2.418846	0.152275
H	6.868157	-1.535142	0.918450

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	1.432645
O1	C17	1.334585
O2	C17	1.212283
C3	C8	1.541731
C3	H20	1.096855
C3	C9	1.524667
C3	C4	1.535097
C4	H21	1.096798
C4	H22	1.094868
C4	C5	1.527360
C5	C6	1.523825
C5	H24	1.091256
C5	H23	1.095509
C6	H25	1.096232
C6	H26	1.097320
C6	C7	1.529585
C7	H27	1.096966
C7	C10	1.524842
C7	C11	1.525249
C8	H29	1.094430
C8	H28	1.095476
C8	C12	1.489240
C9	H31	1.091415
C9	H30	1.092998
C9	H32	1.091970
C10	H33	1.092117
C10	H35	1.093320
C10	H34	1.091922
C11	H37	1.090994
C11	H38	1.092088
C11	H36	1.093874
C12	H39	1.086266
C12	C13	1.337577
C13	H40	1.086659
C13	C14	1.460757
C14	C15	1.495635
C14	C16	1.351271
C15	H43	1.082721
C15	H42	1.090932
C15	H41	1.092632
C16	H44	1.084184
C16	C17	1.465849
C18	H45	1.089488
C18	H46	1.091244
C18	C19	1.511704
C19	H47	1.090574
C19	H49	1.090973
C19	H48	1.089621

Solvation input


CPCM Dielectric	-0.01666766Eh
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	-816.42608688	Eh
Nuclear Repulsion	1479.14122946	Eh
Electronic Energy	-2295.56731635	Eh
One Electron Energy	-4043.80897756	Eh
Two Electron Energy	1748.24166121	Eh
Potential Energy	-1628.86751754	Eh
Kinetic Energy	812.44143066	Eh
Virial Ratio	2.00490455
Dispersion correction	-0.022468640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.10939	13.11308	-0.99631
y	11.69072	-11.59000	0.10072
z	-1.30491	1.83274	0.52783
μ [Debye]			2.87726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42608688	Eh
Final Single Point Energy	-816.44855552
CPCM Dielectric	-0.01666766	Eh
Nuclear Repulsion	1479.14122946	Eh
Dispersion correction	-0.022468640	Eh

Report data

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