Hydroprene_CONF226_water

Title:	Hydroprene_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350644
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_CONF226_water
O	4.167601	-2.001528	1.675965
O	4.084123	-1.486175	-0.498642
C	-3.479661	-0.079317	0.064710
C	-2.853732	0.991984	0.963800
C	-3.074504	2.426750	0.489072
C	-2.244313	2.778010	-0.741922
C	-2.297205	4.249105	-1.154980
C	-2.784530	-1.437901	0.251472
C	-4.975006	-0.210377	0.325822
C	-1.300612	4.519875	-2.276284
C	-3.697735	4.677704	-1.576787
C	-1.400885	-1.431381	-0.299658
C	-0.290297	-1.608995	0.423693
C	1.072422	-1.555598	-0.099220
C	1.239395	-1.281915	-1.559536
C	2.069634	-1.750262	0.791788
C	3.512182	-1.726637	0.545378
C	5.601523	-2.043829	1.652698
C	6.124966	-3.370432	1.152003
H	-3.343867	0.211744	-0.983360
H	-1.775374	0.824931	1.050629
H	-3.256828	0.869887	1.974973
H	-2.804999	3.111810	1.299244
H	-4.137819	2.595708	0.294523
H	-1.200943	2.508906	-0.541469
H	-2.553960	2.163829	-1.595060
H	-2.002596	4.852015	-0.287339
H	-3.367795	-2.202132	-0.273584
H	-2.778321	-1.712630	1.310547
H	-5.163155	-0.577323	1.337764
H	-5.487100	0.747891	0.224054
H	-5.442987	-0.906768	-0.372175
H	-1.291462	5.574328	-2.558566
H	-1.550251	3.942746	-3.170200
H	-0.284545	4.248512	-1.983174
H	-4.050213	4.078338	-2.420325
H	-4.424808	4.572133	-0.770525
H	-3.711726	5.723665	-1.889324
H	-1.327136	-1.238010	-1.366202
H	-0.388145	-1.795897	1.489546
H	0.807366	-0.310937	-1.808962
H	0.696239	-2.024415	-2.146211
H	2.272241	-1.285972	-1.882667
H	1.789851	-1.946420	1.820420
H	5.895716	-1.886552	2.689163
H	5.997445	-1.213161	1.066910
H	7.211677	-3.379048	1.241044
H	5.737288	-4.198782	1.745041
H	5.877069	-3.546083	0.105925

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	1.434734
O1	C17	1.335427
O2	C17	1.214461
C3	C9	1.523618
C3	H20	1.096178
C3	C8	1.537478
C3	C4	1.532265
C4	H21	1.094670
C4	H22	1.095383
C4	C5	1.527305
C5	H23	1.094677
C5	H24	1.094091
C5	C6	1.525761
C6	H26	1.095876
C6	C7	1.528900
C6	H25	1.096002
C7	C11	1.524173
C7	H27	1.096857
C7	C10	1.524414
C8	C12	1.489383
C8	H28	1.095414
C8	H29	1.094146
C9	H30	1.092738
C9	H32	1.091406
C9	H31	1.091272
C10	H35	1.091762
C10	H33	1.091622
C10	H34	1.092924
C11	H37	1.090797
C11	H38	1.091746
C11	H36	1.093177
C12	C13	1.337232
C12	H39	1.086438
C13	C14	1.460579
C13	H40	1.086531
C14	C15	1.495094
C14	C16	1.351377
C15	H41	1.091632
C15	H43	1.082220
C15	H42	1.091106
C16	C17	1.463633
C16	H44	1.083900
C18	H45	1.088827
C18	C19	1.511477
C18	H46	1.090830
C19	H49	1.089305
C19	H47	1.090387
C19	H48	1.090024

Solvation input


CPCM Dielectric	-0.02016015Eh
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	-816.41406639	Eh
Nuclear Repulsion	1405.24851735	Eh
Electronic Energy	-2221.66258373	Eh
One Electron Energy	-3895.87849347	Eh
Two Electron Energy	1674.21590973	Eh
Potential Energy	-1628.87402919	Eh
Kinetic Energy	812.45996281	Eh
Virial Ratio	2.00486683
Dispersion correction	-0.019633216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.69617	21.61416	-1.08201
y	16.65637	-16.74159	-0.08522
z	-5.96501	6.52409	0.55908
μ [Debye]			3.10327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41406639	Eh
Final Single Point Energy	-816.4336996
CPCM Dielectric	-0.02016015	Eh
Nuclear Repulsion	1405.24851735	Eh
Dispersion correction	-0.019633216	Eh

Report data

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