Hydroprene_CONF896_water

Title:	Hydroprene_CONF896_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350503
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_CONF896_water
O	4.465233	-2.915066	-0.524164
O	4.355594	-1.671054	1.331142
C	-2.843215	-0.053886	-0.714765
C	-2.901166	1.198664	0.159992
C	-3.220862	2.482896	-0.597162
C	-3.122910	3.712729	0.299349
C	-3.435562	5.052991	-0.374242
C	-2.423450	-1.295270	0.094137
C	-4.170891	-0.329851	-1.410727
C	-2.458215	5.375986	-1.499624
C	-4.876281	5.130929	-0.868699
C	-1.073464	-1.164969	0.716710
C	0.030691	-1.718060	0.202898
C	1.377951	-1.577088	0.748999
C	1.532483	-0.768508	1.996873
C	2.373096	-2.190452	0.070612
C	3.801065	-2.205891	0.392534
C	5.881219	-3.089255	-0.372115
C	6.214787	-4.216088	0.578743
H	-2.078871	0.104727	-1.485254
H	-1.939613	1.331866	0.666104
H	-3.642162	1.046256	0.954086
H	-4.222766	2.421109	-1.029312
H	-2.528908	2.578757	-1.440191
H	-3.799879	3.582997	1.150930
H	-2.113673	3.761632	0.722635
H	-3.312995	5.822343	0.396246
H	-2.437027	-2.164136	-0.568729
H	-3.171369	-1.474118	0.873715
H	-4.452194	0.474794	-2.090245
H	-4.122292	-1.247153	-2.000324
H	-4.978502	-0.446398	-0.683714
H	-2.570866	4.692130	-2.343210
H	-1.422031	5.313855	-1.160620
H	-2.618831	6.386404	-1.880198
H	-5.112092	6.132544	-1.233105
H	-5.061371	4.437044	-1.691005
H	-5.585555	4.895914	-0.072316
H	-1.005359	-0.563336	1.616944
H	-0.059265	-2.318447	-0.698480
H	0.918880	-1.189682	2.795027
H	1.172656	0.248539	1.831212
H	2.554053	-0.711933	2.349341
H	2.103535	-2.742554	-0.822346
H	6.349625	-2.154386	-0.061556
H	6.238153	-3.319800	-1.374601
H	5.890019	-4.008134	1.597608
H	5.763850	-5.154292	0.255419
H	7.295920	-4.356498	0.597321

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	1.434739
O1	C17	1.335808
O2	C17	1.214306
C3	C9	1.524219
C3	C4	1.528869
C3	C8	1.539987
C3	H20	1.096829
C4	C5	1.524710
C4	H22	1.096763
C4	H21	1.094749
C5	H24	1.094846
C5	H23	1.092878
C5	C6	1.525063
C6	H26	1.095501
C6	C7	1.532246
C6	H25	1.095586
C7	C11	1.525199
C7	H27	1.095708
C7	C10	1.525129
C8	H28	1.092934
C8	H29	1.095039
C8	C12	1.492326
C9	H31	1.091526
C9	H30	1.090105
C9	H32	1.092871
C10	H35	1.091595
C10	H33	1.091781
C10	H34	1.091999
C11	H38	1.092029
C11	H36	1.091619
C11	H37	1.091752
C12	C13	1.337561
C12	H39	1.084906
C13	C14	1.460551
C13	H40	1.086756
C14	C15	1.494949
C14	C16	1.351569
C15	H42	1.091469
C15	H43	1.082146
C15	H41	1.091305
C16	C17	1.463888
C16	H44	1.083907
C18	H45	1.090794
C18	H46	1.088821
C18	C19	1.511672
C19	H47	1.089406
C19	H49	1.090371
C19	H48	1.090004

Solvation input


CPCM Dielectric	-0.02008015Eh
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	-816.41351879	Eh
Nuclear Repulsion	1372.59744560	Eh
Electronic Energy	-2189.01096439	Eh
One Electron Energy	-3830.54489194	Eh
Two Electron Energy	1641.53392755	Eh
Potential Energy	-1628.87065670	Eh
Kinetic Energy	812.45713792	Eh
Virial Ratio	2.00486965
Dispersion correction	-0.018907092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20402	25.16227	-1.04175
y	19.95193	-20.09855	-0.14662
z	-4.63654	4.09291	-0.54363
μ [Debye]			3.00994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41351879	Eh
Final Single Point Energy	-816.43242588
CPCM Dielectric	-0.02008015	Eh
Nuclear Repulsion	1372.5974456	Eh
Dispersion correction	-0.018907092	Eh

Report data

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