Hydroprene_CONF112_water

Title:	Hydroprene_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350698
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_CONF112_water
O	3.519979	-0.700724	0.962559
O	3.169990	-1.372724	-1.136974
C	-4.208354	-0.240080	0.221890
C	-3.335326	0.954049	0.631327
C	-2.407877	1.475742	-0.466488
C	-1.248225	2.285617	0.097847
C	-0.341971	2.943294	-0.943344
C	-3.504621	-1.578822	0.522559
C	-5.554418	-0.215015	0.935470
C	0.722370	3.790520	-0.255701
C	0.313748	1.922104	-1.867044
C	-2.199421	-1.733198	-0.176608
C	-1.007326	-1.629236	0.421415
C	0.276543	-1.644850	-0.272882
C	0.270841	-2.002064	-1.724912
C	1.361263	-1.283672	0.448907
C	2.738330	-1.143050	-0.024345
C	4.912545	-0.496905	0.681576
C	5.554915	0.077985	1.918489
H	-4.395314	-0.185048	-0.857064
H	-2.742283	0.671600	1.509393
H	-3.973297	1.777814	0.965671
H	-2.986349	2.089112	-1.165600
H	-2.020336	0.641499	-1.054431
H	-1.645780	3.063592	0.759459
H	-0.639468	1.631148	0.735334
H	-0.961115	3.608701	-1.557239
H	-4.169310	-2.394524	0.221186
H	-3.363066	-1.660451	1.604482
H	-5.424493	-0.241711	2.020051
H	-6.112011	0.691157	0.693556
H	-6.173512	-1.069706	0.656607
H	0.276104	4.547123	0.392802
H	1.353147	4.308180	-0.980777
H	1.375540	3.170079	0.363428
H	-0.417773	1.348553	-2.437618
H	0.972515	2.411475	-2.587222
H	0.921686	1.212354	-1.298352
H	-2.252868	-1.887267	-1.250319
H	-0.973125	-1.450397	1.492532
H	-0.236147	-1.222954	-2.299041
H	-0.289471	-2.923740	-1.885467
H	1.262511	-2.130515	-2.139099
H	1.210968	-1.038590	1.494083
H	5.024989	0.185220	-0.163455
H	5.375207	-1.448351	0.410456
H	5.466425	-0.594607	2.771791
H	6.616353	0.233825	1.727570
H	5.120568	1.041140	2.186598

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	1.435177
O1	C17	1.334394
O2	C17	1.215329
C3	C8	1.542035
C3	H20	1.096414
C3	C9	1.523717
C3	C4	1.534849
C4	H21	1.096575
C4	H22	1.094249
C4	C5	1.528896
C5	H24	1.091708
C5	C6	1.522880
C5	H23	1.095267
C6	C7	1.529024
C6	H25	1.095913
C6	H26	1.097864
C7	C10	1.524292
C7	C11	1.525129
C7	H27	1.096801
C8	H29	1.094193
C8	H28	1.094535
C8	C12	1.488695
C9	H30	1.092661
C9	H32	1.091576
C9	H31	1.091137
C10	H34	1.091598
C10	H33	1.091860
C10	H35	1.093114
C11	H38	1.093958
C11	H37	1.091840
C11	H36	1.090705
C12	H39	1.086024
C12	C13	1.337733
C13	H40	1.086483
C13	C14	1.459662
C14	C15	1.495335
C14	C16	1.352053
C15	H41	1.092554
C15	H42	1.090511
C15	H43	1.082340
C16	C17	1.462893
C16	H44	1.083996
C18	H45	1.091795
C18	C19	1.507678
C18	H46	1.092159
C19	H49	1.090049
C19	H48	1.089673
C19	H47	1.090108

Solvation input


CPCM Dielectric	-0.02084415Eh
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	-816.41327150	Eh
Nuclear Repulsion	1495.59611313	Eh
Electronic Energy	-2312.00938463	Eh
One Electron Energy	-4076.68849231	Eh
Two Electron Energy	1764.67910768	Eh
Potential Energy	-1628.86829586	Eh
Kinetic Energy	812.45502435	Eh
Virial Ratio	2.00487196
Dispersion correction	-0.023199617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96973	11.85147	-1.11826
y	13.55652	-13.25377	0.30275
z	0.37818	0.24468	0.62286
μ [Debye]			3.34332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4132715	Eh
Final Single Point Energy	-816.43647112
CPCM Dielectric	-0.02084415	Eh
Nuclear Repulsion	1495.59611313	Eh
Dispersion correction	-0.023199617	Eh

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