Hydroprene_CONF645_water

Title:	Hydroprene_CONF645_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350536
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_CONF645_water
O	4.235799	-3.188275	-0.429151
O	4.466649	-1.413047	0.912269
C	-2.931557	-0.194040	-0.546446
C	-2.768087	1.311372	-0.334864
C	-3.129143	2.153405	-1.554726
C	-2.704331	3.614638	-1.433695
C	-3.331150	4.399601	-0.279621
C	-2.424609	-1.002163	0.661910
C	-4.376488	-0.577816	-0.841450
C	-2.759393	5.812126	-0.235944
C	-4.851095	4.442407	-0.380218
C	-0.987677	-0.749713	0.979938
C	0.009264	-1.529391	0.547146
C	1.430496	-1.299892	0.793185
C	1.801587	-0.123599	1.637929
C	2.289009	-2.177237	0.227780
C	3.750769	-2.182219	0.303496
C	5.656131	-3.383562	-0.485065
C	6.176644	-4.140457	0.715356
H	-2.316289	-0.482809	-1.407388
H	-1.727938	1.527849	-0.068203
H	-3.370911	1.615197	0.528585
H	-4.201776	2.093344	-1.756275
H	-2.637031	1.725942	-2.434627
H	-1.614005	3.654071	-1.333255
H	-2.939716	4.132156	-2.370786
H	-3.066981	3.906368	0.662550
H	-2.572853	-2.064916	0.453566
H	-3.040554	-0.756961	1.533077
H	-4.480276	-1.657613	-0.963151
H	-5.036619	-0.272818	-0.025600
H	-4.744888	-0.112835	-1.756168
H	-2.991034	6.359208	-1.153432
H	-1.673316	5.801068	-0.125484
H	-3.169285	6.383271	0.599129
H	-5.282524	5.040298	0.424867
H	-5.167418	4.888870	-1.326647
H	-5.297929	3.448811	-0.318559
H	-0.764478	0.133782	1.568676
H	-0.236779	-2.408020	-0.043410
H	1.327504	-0.202358	2.617696
H	1.428580	0.796070	1.183641
H	2.868455	-0.018268	1.785721
H	1.865182	-2.980294	-0.364067
H	6.167705	-2.427632	-0.605622
H	5.816257	-3.959764	-1.395040
H	6.061594	-3.579185	1.641728
H	5.674009	-5.101241	0.826911
H	7.240198	-4.336830	0.576493

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	1.434784
O1	C17	1.335730
O2	C17	1.214378
C3	H20	1.096888
C3	C4	1.528972
C3	C9	1.523856
C3	C8	1.539540
C4	C5	1.525596
C4	H22	1.096016
C4	H21	1.095390
C5	C6	1.526537
C5	H23	1.093056
C5	H24	1.095045
C6	H26	1.096070
C6	C7	1.530018
C6	H25	1.095652
C7	C10	1.524480
C7	H27	1.095788
C7	C11	1.523872
C8	H29	1.094735
C8	H28	1.093082
C8	C12	1.493200
C9	H32	1.090245
C9	H30	1.091579
C9	H31	1.092890
C10	H35	1.091588
C10	H33	1.093042
C10	H34	1.091736
C11	H38	1.091190
C11	H37	1.093214
C11	H36	1.091681
C12	C13	1.337572
C12	H39	1.084893
C13	C14	1.460515
C13	H40	1.086868
C14	C15	1.494980
C14	C16	1.351466
C15	H42	1.091468
C15	H43	1.082194
C15	H41	1.091284
C16	C17	1.463728
C16	H44	1.083888
C18	H45	1.090891
C18	H46	1.088900
C18	C19	1.511567
C19	H47	1.089233
C19	H49	1.090409
C19	H48	1.090042

Solvation input


CPCM Dielectric	-0.02017524Eh
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	-816.41370966	Eh
Nuclear Repulsion	1383.52296166	Eh
Electronic Energy	-2199.93667132	Eh
One Electron Energy	-3852.32850676	Eh
Two Electron Energy	1652.39183545	Eh
Potential Energy	-1628.86804435	Eh
Kinetic Energy	812.45433469	Eh
Virial Ratio	2.00487335
Dispersion correction	-0.019304675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.16045	25.04771	-1.11274
y	19.74546	-20.06498	-0.31952
z	-3.05631	2.72548	-0.33084
μ [Debye]			3.06046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41370966	Eh
Final Single Point Energy	-816.43301433
CPCM Dielectric	-0.02017524	Eh
Nuclear Repulsion	1383.52296166	Eh
Dispersion correction	-0.019304675	Eh

Report data

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