Hydroprene_CONF102_water

Title:	Hydroprene_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350709
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_CONF102_water
O	3.595075	-0.821647	0.984596
O	3.207665	-1.313916	-1.157895
C	-4.209653	-0.268203	0.239035
C	-3.376329	0.961370	0.624347
C	-2.470614	1.493738	-0.485118
C	-1.366964	2.394008	0.053260
C	-0.470467	3.034046	-1.006858
C	-3.459024	-1.578196	0.550826
C	-5.550989	-0.277580	0.961932
C	0.523628	3.987215	-0.352745
C	0.266888	1.992495	-1.842229
C	-2.157402	-1.704270	-0.160695
C	-0.960577	-1.597618	0.427688
C	0.317892	-1.602686	-0.277178
C	0.297566	-1.919979	-1.738260
C	1.413941	-1.286664	0.448631
C	2.792505	-1.161284	-0.025892
C	4.992763	-0.646804	0.710292
C	5.665302	-0.225130	1.992314
H	-4.406100	-0.234319	-0.839131
H	-2.771691	0.715482	1.505630
H	-4.041177	1.769284	0.944875
H	-3.077691	2.042428	-1.213093
H	-2.028807	0.660681	-1.035070
H	-1.818109	3.187128	0.660294
H	-0.739613	1.810904	0.739649
H	-1.109075	3.618687	-1.680025
H	-4.100737	-2.418651	0.267346
H	-3.304071	-1.641483	1.632098
H	-5.412333	-0.285619	2.045730
H	-6.139335	0.606898	0.712595
H	-6.144095	-1.155482	0.699024
H	0.017072	4.757361	0.232399
H	1.144396	4.491564	-1.095573
H	1.192867	3.448546	0.323007
H	0.884350	1.348619	-1.209078
H	-0.415078	1.350840	-2.401629
H	0.928781	2.469092	-2.568055
H	-2.219098	-1.846723	-1.235646
H	-0.917583	-1.435934	1.501214
H	1.285022	-2.020517	-2.170014
H	-0.232901	-1.137083	-2.284929
H	-0.248331	-2.847864	-1.914126
H	1.275241	-1.081160	1.503885
H	5.127159	0.111226	-0.063992
H	5.415150	-1.583901	0.341378
H	5.271589	0.721801	2.361802
H	5.555903	-0.977266	2.773742
H	6.730885	-0.092234	1.807262

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	1.435042
O1	C17	1.334375
O2	C17	1.215354
C3	C8	1.541668
C3	H20	1.096440
C3	C9	1.523762
C3	C4	1.534518
C4	H21	1.096680
C4	H22	1.094297
C4	C5	1.527955
C5	C6	1.522623
C5	H24	1.091616
C5	H23	1.095240
C6	H25	1.095929
C6	H26	1.097593
C6	C7	1.528792
C7	H27	1.096713
C7	C10	1.524670
C7	C11	1.525243
C8	H29	1.094150
C8	H28	1.094770
C8	C12	1.488750
C9	H31	1.091156
C9	H30	1.092661
C9	H32	1.091608
C10	H34	1.091565
C10	H33	1.091841
C10	H35	1.093017
C11	H37	1.090746
C11	H36	1.093945
C11	H38	1.091820
C12	H39	1.086103
C12	C13	1.337894
C13	H40	1.086484
C13	C14	1.459913
C14	C15	1.495275
C14	C16	1.352033
C15	H42	1.092322
C15	H43	1.090827
C15	H41	1.082400
C16	C17	1.463329
C16	H44	1.083988
C18	H45	1.091873
C18	C19	1.507879
C18	H46	1.092089
C19	H47	1.090050
C19	H49	1.089666
C19	H48	1.090095

Solvation input


CPCM Dielectric	-0.02096316Eh
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	-816.41371980	Eh
Nuclear Repulsion	1486.60158864	Eh
Electronic Energy	-2303.01530844	Eh
One Electron Energy	-4058.71148703	Eh
Two Electron Energy	1755.69617860	Eh
Potential Energy	-1628.86643648	Eh
Kinetic Energy	812.45271668	Eh
Virial Ratio	2.00487536
Dispersion correction	-0.022777649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.45264	12.34523	-1.10742
y	13.49144	-13.29029	0.20115
z	0.42309	0.22622	0.64931
μ [Debye]			3.30281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4137198	Eh
Final Single Point Energy	-816.43649745
CPCM Dielectric	-0.02096316	Eh
Nuclear Repulsion	1486.60158864	Eh
Dispersion correction	-0.022777649	Eh

Report data

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