Hydroprene_CONF498_water

Title:	Hydroprene_CONF498_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350557
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_CONF498_water
O	4.507154	-3.695743	0.014042
O	4.963850	-1.799852	1.099473
C	-2.246338	0.870544	-0.209741
C	-3.771119	0.844914	-0.333459
C	-4.408235	2.050544	-1.020654
C	-4.119119	3.379270	-0.331916
C	-4.814229	4.588853	-0.960518
C	-1.776645	-0.379197	0.551125
C	-1.564449	0.974071	-1.567418
C	-6.330665	4.524191	-0.812541
C	-4.281083	5.881256	-0.352476
C	-0.323742	-0.346246	0.877580
C	0.560589	-1.277907	0.505045
C	1.988244	-1.254387	0.814087
C	2.509065	-0.075305	1.571803
C	2.720128	-2.306628	0.385344
C	4.156764	-2.528259	0.557067
C	5.887572	-4.083552	0.078673
C	6.019574	-5.430245	-0.586162
H	-1.957731	1.742776	0.388093
H	-4.199876	0.748246	0.670033
H	-4.060672	-0.063433	-0.873753
H	-5.487472	1.879378	-1.056602
H	-4.082975	2.107059	-2.064218
H	-4.406069	3.313478	0.725034
H	-3.039591	3.561281	-0.339564
H	-4.574707	4.595397	-2.030850
H	-2.017614	-1.277936	-0.024744
H	-2.341427	-0.441293	1.488430
H	-0.477267	0.972826	-1.473984
H	-1.840390	0.132135	-2.207843
H	-1.838467	1.890822	-2.090945
H	-6.616633	4.499147	0.242302
H	-6.759438	3.642994	-1.291049
H	-6.807644	5.397888	-1.260650
H	-4.745171	6.758952	-0.806369
H	-4.482813	5.921689	0.720974
H	-3.201612	5.972040	-0.487698
H	0.005914	0.512995	1.455401
H	0.208169	-2.129213	-0.070769
H	2.287091	0.845779	1.030361
H	3.575888	-0.115086	1.748644
H	2.006601	0.002819	2.537598
H	2.201837	-3.092824	-0.151536
H	6.210133	-4.133449	1.120660
H	6.504222	-3.339035	-0.429346
H	5.426208	-6.190849	-0.078614
H	5.719914	-5.395302	-1.633608
H	7.062621	-5.743365	-0.549571

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	1.435314
O1	C17	1.334417
O2	C17	1.214977
C3	H20	1.096124
C3	C4	1.530007
C3	C9	1.522819
C3	C8	1.536679
C4	H22	1.095834
C4	C5	1.526990
C4	H21	1.095524
C5	C6	1.524290
C5	H24	1.094538
C5	H23	1.093317
C6	H26	1.094791
C6	C7	1.530166
C6	H25	1.097184
C7	C10	1.525010
C7	H27	1.096825
C7	C11	1.524554
C8	C12	1.489492
C8	H29	1.096073
C8	H28	1.094268
C9	H32	1.090687
C9	H30	1.091190
C9	H31	1.093226
C10	H35	1.091630
C10	H34	1.090561
C10	H33	1.093206
C11	H36	1.091672
C11	H38	1.091689
C11	H37	1.092989
C12	H39	1.086667
C12	C13	1.337466
C13	C14	1.460910
C13	H40	1.086501
C14	C15	1.495200
C14	C16	1.351549
C15	H41	1.091250
C15	H42	1.082112
C15	H43	1.091482
C16	C17	1.463739
C16	H44	1.083960
C18	H45	1.091912
C18	C19	1.507651
C18	H46	1.092083
C19	H49	1.089647
C19	H48	1.090028
C19	H47	1.090049

Solvation input


CPCM Dielectric	-0.02078860Eh
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	-816.41608606	Eh
Nuclear Repulsion	1352.72851644	Eh
Electronic Energy	-2169.14460250	Eh
One Electron Energy	-3790.69468433	Eh
Two Electron Energy	1621.55008183	Eh
Potential Energy	-1628.86694175	Eh
Kinetic Energy	812.45085569	Eh
Virial Ratio	2.00488058
Dispersion correction	-0.018732881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.82948	28.60448	-1.22500
y	21.09095	-21.22238	-0.13143
z	-6.45787	6.09017	-0.36770
μ [Debye]			3.26808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41608606	Eh
Final Single Point Energy	-816.43481894
CPCM Dielectric	-0.0207886	Eh
Nuclear Repulsion	1352.72851644	Eh
Dispersion correction	-0.018732881	Eh

Report data

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