Hydroprene_CONF1150_water

Title:	Hydroprene_CONF1150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350697
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_CONF1150_water
O	4.481150	-1.694921	0.536477
O	3.561102	-3.433437	-0.517834
C	-3.080719	0.396071	-0.408480
C	-4.107213	1.427640	0.063566
C	-3.591465	2.484671	1.038561
C	-2.368093	3.262216	0.555848
C	-2.530488	3.985012	-0.782497
C	-2.497917	-0.388201	0.779928
C	-3.709247	-0.529218	-1.443411
C	-3.659327	5.007774	-0.741542
C	-1.219931	4.650993	-1.185565
C	-1.447966	-1.365567	0.372533
C	-0.139019	-1.163039	0.561248
C	0.925174	-2.069784	0.139267
C	0.519070	-3.338693	-0.538303
C	2.192084	-1.678519	0.400826
C	3.433916	-2.381741	0.076640
C	5.792865	-2.235492	0.318701
C	6.787979	-1.294662	0.949722
H	-2.250611	0.923962	-0.891695
H	-4.946883	0.898831	0.528278
H	-4.522454	1.923916	-0.819456
H	-3.349875	2.020337	1.998568
H	-4.407659	3.179579	1.254441
H	-2.100170	4.001194	1.319517
H	-1.510246	2.584604	0.488147
H	-2.773622	3.243034	-1.551695
H	-3.316340	-0.918426	1.279963
H	-2.074683	0.308975	1.506543
H	-2.986512	-1.226392	-1.869571
H	-4.519627	-1.117206	-1.005645
H	-4.128926	0.045994	-2.270553
H	-4.626863	4.546422	-0.538269
H	-3.747870	5.536140	-1.692624
H	-3.481192	5.756194	0.035211
H	-0.919173	5.403547	-0.452414
H	-0.409258	3.923739	-1.261805
H	-1.306712	5.149911	-2.152510
H	-1.788160	-2.270183	-0.121045
H	0.179388	-0.251385	1.060204
H	-0.135492	-3.917510	0.115443
H	1.356098	-3.963833	-0.819369
H	-0.056956	-3.116808	-1.438187
H	2.328388	-0.732010	0.910946
H	5.978095	-2.334128	-0.753061
H	5.862336	-3.229392	0.765850
H	6.744074	-0.301170	0.503211
H	6.629393	-1.201786	2.024130
H	7.793815	-1.684649	0.795022

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	1.435353
O1	C17	1.334118
O2	C17	1.214759
C3	H20	1.096013
C3	C9	1.523906
C3	C8	1.538523
C3	C4	1.529919
C4	H22	1.094734
C4	H21	1.095738
C4	C5	1.527719
C5	H23	1.093428
C5	H24	1.093469
C5	C6	1.527818
C6	H26	1.095282
C6	H25	1.095930
C6	C7	1.529697
C7	C10	1.523810
C7	H27	1.096043
C7	C11	1.524321
C8	H28	1.095897
C8	H29	1.092314
C8	C12	1.491178
C9	H32	1.091404
C9	H31	1.092742
C9	H30	1.090876
C10	H35	1.093257
C10	H34	1.091589
C10	H33	1.091005
C11	H36	1.092842
C11	H37	1.091742
C11	H38	1.091528
C12	C13	1.337899
C12	H39	1.085210
C13	H40	1.086947
C13	C14	1.460398
C14	C16	1.351504
C14	C15	1.494708
C15	H41	1.091267
C15	H43	1.091252
C15	H42	1.081857
C16	H44	1.083827
C16	C17	1.463477
C18	H46	1.092065
C18	H45	1.092114
C18	C19	1.507846
C19	H47	1.090104
C19	H48	1.090013
C19	H49	1.089829

Solvation input


CPCM Dielectric	-0.02093503Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41445600	Eh
Nuclear Repulsion	1402.69500805	Eh
Electronic Energy	-2219.10946405	Eh
One Electron Energy	-3890.51603535	Eh
Two Electron Energy	1671.40657130	Eh
Potential Energy	-1628.86998443	Eh
Kinetic Energy	812.45552844	Eh
Virial Ratio	2.00487279
Dispersion correction	-0.019988484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.13723	20.33469	-0.80255
y	21.82009	-20.92954	0.89055
z	-2.76907	3.17359	0.40452
μ [Debye]			3.21595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.414456	Eh
Final Single Point Energy	-816.43444448
CPCM Dielectric	-0.02093503	Eh
Nuclear Repulsion	1402.69500805	Eh
Dispersion correction	-0.019988484	Eh

Report data

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