Hydroprene_CONF1004_octanol

Title:	Hydroprene_CONF1004_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350925
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_CONF1004_octanol
O	4.355446	-3.032072	-0.231142
O	4.366012	-1.425016	1.316302
C	-2.846479	-0.155337	-0.795584
C	-2.724082	1.304429	-0.355111
C	-2.976100	2.311084	-1.473164
C	-2.611419	3.746945	-1.105404
C	-3.386849	4.360003	0.063274
C	-2.465613	-1.133524	0.331762
C	-4.246961	-0.484763	-1.298660
C	-2.868217	5.764472	0.352059
C	-4.888461	4.389577	-0.197699
C	-1.085506	-0.919283	0.861337
C	-0.019356	-1.613080	0.447729
C	1.356075	-1.398146	0.891696
C	1.588298	-0.355539	1.938509
C	2.306548	-2.159691	0.307970
C	3.752525	-2.133525	0.547641
C	5.781254	-3.150648	-0.148247
C	6.216469	-4.183566	-1.157036
H	-2.138245	-0.320202	-1.617084
H	-1.717755	1.480102	0.040364
H	-3.412770	1.480493	0.479431
H	-4.018687	2.266379	-1.798731
H	-2.381239	2.021114	-2.346030
H	-1.540519	3.788981	-0.876417
H	-2.754689	4.383488	-1.986369
H	-3.210761	3.751441	0.957762
H	-2.558015	-2.153726	-0.050416
H	-3.189621	-1.032038	1.147127
H	-4.511445	0.093212	-2.184756
H	-4.332697	-1.539682	-1.567379
H	-4.999066	-0.277627	-0.532739
H	-3.022777	6.426175	-0.504289
H	-1.798820	5.759737	0.573875
H	-3.377438	6.212303	1.208054
H	-5.308321	3.390154	-0.323888
H	-5.423635	4.859498	0.630101
H	-5.119382	4.959438	-1.101950
H	-0.963197	-0.132807	1.598921
H	-0.164592	-2.396658	-0.291640
H	2.628002	-0.260571	2.225577
H	1.007722	-0.586501	2.833681
H	1.243625	0.618049	1.584373
H	1.985467	-2.879625	-0.436421
H	6.069411	-3.449703	0.862456
H	6.248628	-2.185601	-0.357528
H	5.768072	-5.157625	-0.958335
H	5.962778	-3.885423	-2.174853
H	7.299174	-4.300039	-1.105586

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	1.433130
O1	C17	1.333193
O2	C17	1.212102
C3	H20	1.097104
C3	C9	1.524125
C3	C4	1.529678
C3	C8	1.540395
C4	C5	1.525421
C4	H22	1.096244
C4	H21	1.095425
C5	C6	1.526413
C5	H23	1.093151
C5	H24	1.095371
C6	H26	1.096272
C6	C7	1.530667
C6	H25	1.095915
C7	C11	1.524408
C7	C10	1.524765
C7	H27	1.096113
C8	H28	1.093348
C8	H29	1.095129
C8	C12	1.493668
C9	H32	1.093253
C9	H30	1.090492
C9	H31	1.091977
C10	H35	1.092056
C10	H33	1.093193
C10	H34	1.092170
C11	H37	1.092012
C11	H38	1.093497
C11	H36	1.091353
C12	C13	1.337573
C12	H39	1.085142
C13	C14	1.461203
C13	H40	1.087085
C14	C15	1.495585
C14	C16	1.350587
C15	H43	1.091827
C15	H41	1.082779
C15	H42	1.091671
C16	C17	1.465939
C16	H44	1.084212
C18	H45	1.092698
C18	C19	1.507974
C18	H46	1.092498
C19	H49	1.090167
C19	H48	1.090504
C19	H47	1.090565

Solvation input


CPCM Dielectric	-0.01687859Eh
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	-816.42866124	Eh
Nuclear Repulsion	1379.07230525	Eh
Electronic Energy	-2195.50096649	Eh
One Electron Energy	-3843.32760143	Eh
Two Electron Energy	1647.82663494	Eh
Potential Energy	-1628.86740013	Eh
Kinetic Energy	812.43873889	Eh
Virial Ratio	2.00491104
Dispersion correction	-0.019025414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.10600	25.14234	-0.96366
y	19.56103	-19.84271	-0.28168
z	-5.86779	5.32251	-0.54529
μ [Debye]			2.90402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42866124	Eh
Final Single Point Energy	-816.44768665
CPCM Dielectric	-0.01687859	Eh
Nuclear Repulsion	1379.07230525	Eh
Dispersion correction	-0.019025414	Eh

Report data

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