Hydroprene_CONF78_octanol

Title:	Hydroprene_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350735
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_CONF78_octanol
O	3.931099	-1.901559	1.357273
O	3.597687	-1.795879	-0.850355
C	-4.094315	-0.349667	0.114152
C	-3.612251	1.076769	0.399447
C	-2.473397	1.595229	-0.473606
C	-2.142705	3.053163	-0.171653
C	-0.877302	3.580637	-0.850092
C	-3.138579	-1.437223	0.630598
C	-5.473027	-0.563062	0.732337
C	-0.966528	3.521306	-2.370865
C	-0.582125	5.003084	-0.387922
C	-1.821626	-1.511536	-0.063392
C	-0.639082	-1.593533	0.556321
C	0.657658	-1.669262	-0.110625
C	0.666513	-1.644048	-1.606085
C	1.747008	-1.746245	0.685216
C	3.152351	-1.814084	0.276604
C	5.352028	-1.957716	1.181776
C	5.962318	-0.587444	0.990612
H	-4.189689	-0.472432	-0.972204
H	-3.327243	1.150696	1.455986
H	-4.464896	1.754211	0.275904
H	-2.750159	1.480235	-1.526261
H	-1.574229	0.991788	-0.327384
H	-2.993094	3.687611	-0.450351
H	-2.026538	3.167741	0.912092
H	-0.041155	2.943565	-0.535676
H	-3.636243	-2.405063	0.490232
H	-2.993756	-1.321703	1.709458
H	-6.200959	0.144284	0.331162
H	-5.850794	-1.568945	0.538399
H	-5.445281	-0.425350	1.816352
H	-0.057350	3.909607	-2.834799
H	-1.803733	4.120636	-2.739371
H	-1.103617	2.502977	-2.738179
H	0.351122	5.378648	-0.812907
H	-1.378535	5.689030	-0.689177
H	-0.493521	5.061674	0.699118
H	-1.864321	-1.518954	-1.149236
H	-0.618248	-1.585606	1.642771
H	1.660417	-1.711324	-2.030753
H	0.202471	-0.724180	-1.968595
H	0.072449	-2.470333	-2.001314
H	1.585645	-1.757904	1.757356
H	5.609931	-2.624189	0.356928
H	5.722710	-2.412173	2.099804
H	7.048825	-0.682737	0.960937
H	5.645699	-0.118761	0.059098
H	5.711108	0.077964	1.817524

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	1.432827
O1	C17	1.334895
O2	C17	1.211896
C3	C4	1.532481
C3	H20	1.097423
C3	C8	1.537181
C3	C9	1.525954
C4	C5	1.525782
C4	H22	1.095990
C4	H21	1.096800
C5	C6	1.525157
C5	H23	1.094488
C5	H24	1.092715
C6	C7	1.529625
C6	H25	1.096977
C6	H26	1.095959
C7	H27	1.097206
C7	C11	1.524495
C7	C10	1.524543
C8	H28	1.097309
C8	H29	1.094649
C8	C12	1.490473
C9	H32	1.093080
C9	H31	1.091843
C9	H30	1.091405
C10	H35	1.091195
C10	H34	1.093575
C10	H33	1.092070
C11	H36	1.092067
C11	H38	1.092218
C11	H37	1.093410
C12	H39	1.086708
C12	C13	1.337602
C13	H40	1.086679
C13	C14	1.460167
C14	C15	1.495699
C14	C16	1.351286
C15	H41	1.082919
C15	H43	1.091726
C15	H42	1.092202
C16	H44	1.084278
C16	C17	1.465113
C18	H45	1.091364
C18	H46	1.089363
C18	C19	1.512165
C19	H48	1.089784
C19	H49	1.090714
C19	H47	1.091081

Solvation input


CPCM Dielectric	-0.01632850Eh
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	-816.42738988	Eh
Nuclear Repulsion	1426.38681219	Eh
Electronic Energy	-2242.81420207	Eh
One Electron Energy	-3938.14765582	Eh
Two Electron Energy	1695.33345375	Eh
Potential Energy	-1628.86612549	Eh
Kinetic Energy	812.43873561	Eh
Virial Ratio	2.00490948
Dispersion correction	-0.019868141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.07455	17.11668	-0.95787
y	19.29459	-19.21771	0.07687
z	-3.46091	4.05746	0.59655
μ [Debye]			2.87491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42738988	Eh
Final Single Point Energy	-816.44725802
CPCM Dielectric	-0.0163285	Eh
Nuclear Repulsion	1426.38681219	Eh
Dispersion correction	-0.019868141	Eh

Report data

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