Hydroprene_CONF606_water

Title:	Hydroprene_CONF606_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350543
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_CONF606_water
O	4.454609	-2.102893	-0.598356
O	3.976152	-1.938984	1.579750
C	-2.998308	0.068147	-0.684553
C	-3.239556	0.821878	0.624747
C	-3.603753	2.296725	0.467237
C	-2.534316	3.110282	-0.253619
C	-2.764755	4.621921	-0.240840
C	-2.604056	-1.398318	-0.429443
C	-4.212723	0.119701	-1.602416
C	-1.565579	5.344479	-0.843439
C	-4.042315	5.012552	-0.975307
C	-1.369432	-1.531619	0.399168
C	-0.149985	-1.702030	-0.123257
C	1.093675	-1.772645	0.638481
C	0.995036	-1.681387	2.127195
C	2.231924	-1.907021	-0.077470
C	3.604338	-1.982292	0.424620
C	5.857160	-2.219541	-0.318939
C	6.250002	-3.629173	0.059837
H	-2.154609	0.533273	-1.206402
H	-2.343739	0.756443	1.250818
H	-4.035509	0.311844	1.179381
H	-3.759011	2.720034	1.464936
H	-4.563475	2.390954	-0.047224
H	-1.563523	2.898073	0.208888
H	-2.448775	2.780980	-1.295550
H	-2.861449	4.938961	0.804675
H	-2.452631	-1.889033	-1.394316
H	-3.436832	-1.908677	0.064836
H	-5.097719	-0.288024	-1.107574
H	-4.447713	1.138994	-1.911483
H	-4.044104	-0.461647	-2.510676
H	-1.691430	6.428292	-0.809522
H	-1.424011	5.063070	-1.890040
H	-0.643798	5.103220	-0.310442
H	-4.007036	4.683676	-2.017385
H	-4.932384	4.574959	-0.521620
H	-4.180240	6.095489	-0.977325
H	-1.488469	-1.445133	1.474139
H	-0.053849	-1.786345	-1.202498
H	0.535530	-0.733865	2.414509
H	1.951416	-1.759446	2.627873
H	0.345276	-2.470677	2.508844
H	2.140265	-1.963027	-1.155981
H	6.152761	-1.504204	0.449797
H	6.345209	-1.926326	-1.246957
H	7.333736	-3.677335	0.170275
H	5.807106	-3.944719	1.003634
H	5.963487	-4.341667	-0.713749

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	1.434862
O1	C17	1.335659
O2	C17	1.214268
C3	C4	1.529895
C3	C8	1.539817
C3	H20	1.095672
C3	C9	1.523133
C4	C5	1.527293
C4	H21	1.094867
C4	H22	1.096036
C5	H23	1.094851
C5	H24	1.092985
C5	C6	1.524862
C6	C7	1.529156
C6	H26	1.096074
C6	H25	1.096077
C7	C10	1.524217
C7	H27	1.096798
C7	C11	1.524531
C8	H29	1.094666
C8	H28	1.093028
C8	C12	1.492870
C9	H32	1.091483
C9	H31	1.090734
C9	H30	1.092852
C10	H34	1.092980
C10	H35	1.091775
C10	H33	1.091622
C11	H37	1.090661
C11	H36	1.093312
C11	H38	1.091687
C12	C13	1.337542
C12	H39	1.084994
C13	H40	1.086790
C13	C14	1.460110
C14	C15	1.494767
C14	C16	1.351389
C15	H42	1.082328
C15	H41	1.091555
C15	H43	1.091248
C16	H44	1.083847
C16	C17	1.463311
C18	C19	1.511575
C18	H46	1.088754
C18	H45	1.090890
C19	H47	1.090411
C19	H48	1.089256
C19	H49	1.090034

Solvation input


CPCM Dielectric	-0.02010564Eh
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	-816.41375399	Eh
Nuclear Repulsion	1392.20438918	Eh
Electronic Energy	-2208.61814317	Eh
One Electron Energy	-3869.76044516	Eh
Two Electron Energy	1661.14230200	Eh
Potential Energy	-1628.87488316	Eh
Kinetic Energy	812.46112916	Eh
Virial Ratio	2.00486500
Dispersion correction	-0.019463130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.47662	22.52631	-0.95031
y	19.13823	-19.05024	0.08799
z	-4.52483	3.82143	-0.70341
μ [Debye]			3.01351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41375399	Eh
Final Single Point Energy	-816.43321712
CPCM Dielectric	-0.02010564	Eh
Nuclear Repulsion	1392.20438918	Eh
Dispersion correction	-0.019463130	Eh

Report data

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