Hydroprene_CONF764_water

Title:	Hydroprene_CONF764_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350520
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_CONF764_water
O	3.720067	-0.603540	-0.682690
O	3.550786	-2.011504	1.047155
C	-3.449354	-0.351544	-0.767913
C	-3.096425	0.962280	-0.060670
C	-2.724318	2.088546	-1.015773
C	-2.404061	3.410110	-0.322952
C	-1.280044	3.365197	0.715518
C	-3.305228	-1.544004	0.175283
C	-4.862163	-0.310832	-1.339742
C	0.017469	2.810503	0.138815
C	-1.055712	4.756195	1.297271
C	-1.922715	-1.901955	0.614538
C	-0.782014	-1.408045	0.119910
C	0.558386	-1.774638	0.568572
C	0.671369	-2.776113	1.672656
C	1.588684	-1.163635	-0.058472
C	3.020326	-1.332744	0.190981
C	5.152877	-0.661183	-0.643236
C	5.695287	-1.876646	-1.360175
H	-2.756482	-0.489187	-1.606630
H	-2.265176	0.793464	0.628049
H	-3.943433	1.269350	0.564485
H	-3.540502	2.260538	-1.723759
H	-1.869868	1.770378	-1.622166
H	-2.141372	4.152319	-1.085453
H	-3.311313	3.785821	0.162612
H	-1.591338	2.710574	1.536911
H	-3.741814	-2.438773	-0.286069
H	-3.914115	-1.374272	1.071480
H	-5.006490	0.546468	-1.998844
H	-5.084671	-1.208700	-1.919041
H	-5.604400	-0.240685	-0.540818
H	0.347726	3.397732	-0.722202
H	-0.082278	1.773858	-0.189160
H	0.818626	2.835551	0.879965
H	-0.723766	5.456105	0.526159
H	-1.971143	5.159333	1.734945
H	-0.294547	4.744433	2.079664
H	-1.880490	-2.646060	1.403904
H	-0.818437	-0.665878	-0.671484
H	0.167890	-3.702784	1.392294
H	0.167108	-2.405953	2.567119
H	1.694415	-3.012787	1.935580
H	1.347464	-0.463039	-0.849855
H	5.508247	-0.615141	0.387000
H	5.476199	0.249572	-1.144617
H	5.348459	-1.915852	-2.392876
H	6.784141	-1.820949	-1.378461
H	5.420291	-2.807551	-0.865918

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	1.434512
O1	C17	1.335918
O2	C17	1.214552
C3	C4	1.533260
C3	C9	1.524689
C3	H20	1.096569
C3	C8	1.527204
C4	C5	1.522879
C4	H22	1.096601
C4	H21	1.092615
C5	C6	1.526138
C5	H23	1.094067
C5	H24	1.095001
C6	H26	1.095462
C6	H25	1.096033
C6	C7	1.530964
C7	H27	1.095501
C7	C11	1.524348
C7	C10	1.524405
C8	H28	1.097299
C8	H29	1.096687
C8	C12	1.494127
C9	H32	1.092756
C9	H31	1.091450
C9	H30	1.090967
C10	H34	1.091856
C10	H35	1.091688
C10	H33	1.093278
C11	H37	1.091830
C11	H36	1.093012
C11	H38	1.091627
C12	H39	1.085621
C12	C13	1.337835
C13	H40	1.085561
C13	C14	1.460260
C14	C16	1.352044
C14	C15	1.494898
C15	H43	1.082482
C15	H42	1.091495
C15	H41	1.091244
C16	H44	1.084117
C16	C17	1.463019
C18	H46	1.088758
C18	H45	1.090777
C18	C19	1.511807
C19	H49	1.089264
C19	H48	1.090431
C19	H47	1.090091

Solvation input


CPCM Dielectric	-0.02057733Eh
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	-816.41274778	Eh
Nuclear Repulsion	1455.95773336	Eh
Electronic Energy	-2272.37048114	Eh
One Electron Energy	-3997.32967886	Eh
Two Electron Energy	1724.95919772	Eh
Potential Energy	-1628.86622060	Eh
Kinetic Energy	812.45347282	Eh
Virial Ratio	2.00487323
Dispersion correction	-0.021242431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32733	15.19013	-1.13721
y	14.03024	-13.79663	0.23361
z	-2.28442	1.72819	-0.55623
μ [Debye]			3.27213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41274778	Eh
Final Single Point Energy	-816.43399021
CPCM Dielectric	-0.02057733	Eh
Nuclear Repulsion	1455.95773336	Eh
Dispersion correction	-0.021242431	Eh

Report data

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