Hydroprene_CONF181_water

Title:	Hydroprene_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350665
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_CONF181_water
O	4.370718	-1.491000	1.156433
O	3.889155	-2.388996	-0.834861
C	-3.549585	-0.219350	-0.073003
C	-2.791147	1.095832	-0.251943
C	-3.437389	2.070271	-1.231252
C	-2.550378	3.266014	-1.570250
C	-2.164620	4.164099	-0.392702
C	-2.732885	-1.214456	0.767603
C	-4.917448	-0.007235	0.564367
C	-1.215110	5.262025	-0.859351
C	-3.387539	4.770084	0.285525
C	-1.470784	-1.639474	0.098555
C	-0.245843	-1.482914	0.612549
C	1.000409	-1.878424	-0.039852
C	0.899485	-2.514158	-1.389389
C	2.143190	-1.623496	0.635389
C	3.518206	-1.892311	0.209515
C	5.777132	-1.687506	0.953864
C	6.213967	-3.091373	1.305567
H	-3.699280	-0.665499	-1.064266
H	-1.776113	0.880416	-0.603121
H	-2.674847	1.565979	0.731265
H	-4.399822	2.418276	-0.846740
H	-3.664245	1.536726	-2.160136
H	-1.634328	2.897764	-2.045409
H	-3.053534	3.881961	-2.324376
H	-1.631764	3.557595	0.348083
H	-3.348918	-2.104047	0.940951
H	-2.518515	-0.782105	1.749702
H	-5.551902	0.644566	-0.036914
H	-5.447794	-0.953442	0.686173
H	-4.821525	0.446951	1.553799
H	-1.694250	5.906787	-1.600465
H	-0.316064	4.845965	-1.318255
H	-0.897382	5.895662	-0.029134
H	-3.977385	5.355916	-0.424440
H	-4.044583	4.009844	0.710702
H	-3.096955	5.436559	1.099791
H	-1.593227	-2.099824	-0.878060
H	-0.146734	-1.016029	1.588631
H	0.401975	-1.837391	-2.086273
H	0.283218	-3.413055	-1.334834
H	1.858282	-2.786653	-1.810733
H	2.054463	-1.159039	1.610743
H	6.251481	-0.966095	1.617073
H	6.054696	-1.428975	-0.068786
H	7.299064	-3.156932	1.221357
H	5.945526	-3.345269	2.331153
H	5.784510	-3.838709	0.639308

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	1.434451
O1	C17	1.335845
O2	C17	1.214504
C3	C9	1.523904
C3	C4	1.528709
C3	H20	1.097297
C3	C8	1.537483
C4	H22	1.096021
C4	H21	1.095456
C4	C5	1.525191
C5	H23	1.093268
C5	C6	1.526928
C5	H24	1.094970
C6	H25	1.095688
C6	H26	1.096021
C6	C7	1.530355
C7	H27	1.095694
C7	C11	1.524054
C7	C10	1.524720
C8	H28	1.095864
C8	H29	1.094258
C8	C12	1.490357
C9	H32	1.092914
C9	H31	1.091518
C9	H30	1.090374
C10	H35	1.091653
C10	H34	1.091780
C10	H33	1.092952
C11	H38	1.091630
C11	H36	1.093237
C11	H37	1.091076
C12	C13	1.337603
C12	H39	1.086596
C13	H40	1.086527
C13	C14	1.461232
C14	C15	1.495190
C14	C16	1.351624
C15	H43	1.082163
C15	H42	1.091227
C15	H41	1.091411
C16	H44	1.083932
C16	C17	1.464343
C18	H45	1.088709
C18	H46	1.090731
C18	C19	1.511742
C19	H48	1.090115
C19	H47	1.090332
C19	H49	1.089424

Solvation input


CPCM Dielectric	-0.02013217Eh
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	-816.41504848	Eh
Nuclear Repulsion	1396.81519923	Eh
Electronic Energy	-2213.23024771	Eh
One Electron Energy	-3879.00744011	Eh
Two Electron Energy	1665.77719240	Eh
Potential Energy	-1628.86193652	Eh
Kinetic Energy	812.44688804	Eh
Virial Ratio	2.00488421
Dispersion correction	-0.019399562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.53955	21.55984	-0.97971
y	18.62236	-18.34759	0.27477
z	-1.56276	2.20977	0.64702
μ [Debye]			3.06490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41504848	Eh
Final Single Point Energy	-816.43444804
CPCM Dielectric	-0.02013217	Eh
Nuclear Repulsion	1396.81519923	Eh
Dispersion correction	-0.019399562	Eh

Report data

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