Hydroprene_CONF478_water

Title:	Hydroprene_CONF478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350563
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_CONF478_water
O	3.952563	-1.193243	0.950791
O	3.449382	-1.657690	-1.173423
C	-4.135821	-0.117188	0.155427
C	-3.865379	1.282647	0.713932
C	-2.481645	1.882849	0.478028
C	-2.123425	2.040696	-0.996422
C	-0.874821	2.883049	-1.284941
C	-3.180292	-1.186096	0.720355
C	-5.581666	-0.502102	0.452563
C	-1.065983	4.348892	-0.909752
C	0.374739	2.313793	-0.622998
C	-1.901039	-1.325633	-0.030499
C	-0.678284	-1.302272	0.510622
C	0.566888	-1.447892	-0.236726
C	0.461901	-1.663033	-1.712306
C	1.715726	-1.344407	0.468172
C	3.086006	-1.421956	-0.038095
C	5.353153	-1.212342	0.638271
C	6.112896	-0.901875	1.902911
H	-4.016851	-0.095654	-0.933955
H	-4.057497	1.257766	1.792616
H	-4.612719	1.964696	0.293508
H	-1.723511	1.283550	0.988104
H	-2.463634	2.861500	0.967049
H	-1.984652	1.051401	-1.444523
H	-2.973664	2.489941	-1.522577
H	-0.717401	2.843843	-2.368488
H	-3.687610	-2.156525	0.660394
H	-2.990124	-1.004072	1.782398
H	-5.753962	-0.583353	1.528607
H	-6.278522	0.242613	0.064018
H	-5.839741	-1.462445	0.003292
H	-1.945353	4.774269	-1.397649
H	-0.202867	4.945252	-1.211505
H	-1.188283	4.482467	0.166856
H	0.312006	2.353428	0.466477
H	0.539903	1.272504	-0.905792
H	1.263741	2.875937	-0.915750
H	-2.012062	-1.478894	-1.100194
H	-0.581112	-1.142128	1.580801
H	-0.077804	-0.832618	-2.172025
H	-0.116855	-2.564226	-1.921846
H	1.422052	-1.755315	-2.202616
H	1.634952	-1.169108	1.534585
H	5.569508	-0.470526	-0.133462
H	5.631479	-2.193796	0.248828
H	5.861154	0.084228	2.293347
H	5.926077	-1.643058	2.679861
H	7.180758	-0.910011	1.685987

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	1.435161
O1	C17	1.334588
O2	C17	1.215147
C3	C9	1.525423
C3	C8	1.541020
C3	H20	1.096071
C3	C4	1.531210
C4	H21	1.095941
C4	C5	1.526635
C4	H22	1.095657
C5	H24	1.094177
C5	H23	1.092751
C5	C6	1.525529
C6	H26	1.096160
C6	C7	1.533562
C6	H25	1.094878
C7	H27	1.095624
C7	C10	1.525125
C7	C11	1.524343
C8	H28	1.096676
C8	H29	1.094181
C8	C12	1.489879
C9	H30	1.092776
C9	H32	1.091195
C9	H31	1.091410
C10	H35	1.091735
C10	H33	1.091916
C10	H34	1.091636
C11	H38	1.091803
C11	H37	1.091574
C11	H36	1.091999
C12	H39	1.086307
C12	C13	1.337343
C13	C14	1.459516
C13	H40	1.086449
C14	C15	1.494873
C14	C16	1.351821
C15	H43	1.082040
C15	H42	1.091336
C15	H41	1.091885
C16	H44	1.083739
C16	C17	1.462870
C18	H46	1.091963
C18	H45	1.092095
C18	C19	1.507618
C19	H47	1.090052
C19	H49	1.089702
C19	H48	1.089910

Solvation input


CPCM Dielectric	-0.02106799Eh
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	-816.41219892	Eh
Nuclear Repulsion	1472.57292112	Eh
Electronic Energy	-2288.98512005	Eh
One Electron Energy	-4030.53919574	Eh
Two Electron Energy	1741.55407569	Eh
Potential Energy	-1628.86830993	Eh
Kinetic Energy	812.45611101	Eh
Virial Ratio	2.00486929
Dispersion correction	-0.022825090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.84766	15.81364	-1.03402
y	14.56668	-14.30593	0.26075
z	0.52956	0.14052	0.67009
μ [Debye]			3.20126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41219892	Eh
Final Single Point Energy	-816.43502401
CPCM Dielectric	-0.02106799	Eh
Nuclear Repulsion	1472.57292112	Eh
Dispersion correction	-0.022825090	Eh

Report data

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