Hydroprene_CONF815_water

Title:	Hydroprene_CONF815_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350510
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_CONF815_water
O	3.920012	-0.988455	-0.496105
O	3.180748	-1.893320	1.405452
C	-4.194277	-0.174109	-0.681194
C	-3.634911	1.245375	-0.525285
C	-2.858440	1.548288	0.755654
C	-2.131627	2.890984	0.682334
C	-0.864604	2.879838	-0.179616
C	-3.159912	-1.169372	-1.239424
C	-4.870793	-0.687379	0.584374
C	-0.456978	4.297170	-0.563339
C	0.284441	2.175502	0.532341
C	-1.999429	-1.460270	-0.351649
C	-0.720056	-1.271740	-0.696705
C	0.428561	-1.554592	0.159180
C	0.149055	-2.088927	1.527113
C	1.650214	-1.278771	-0.349625
C	2.949654	-1.435125	0.304004
C	5.272769	-1.063113	-0.023715
C	6.165903	-0.485603	-1.092099
H	-4.967024	-0.116711	-1.454611
H	-4.469600	1.951970	-0.579943
H	-3.011593	1.462474	-1.398894
H	-2.143182	0.752689	0.980287
H	-3.554309	1.565489	1.598565
H	-2.829110	3.643455	0.296911
H	-1.861248	3.223390	1.690383
H	-1.077153	2.331329	-1.104507
H	-2.801432	-0.805844	-2.205981
H	-3.683048	-2.113131	-1.434274
H	-5.649163	0.001368	0.918425
H	-5.344115	-1.655146	0.408018
H	-4.172609	-0.812055	1.413384
H	-1.241005	4.797878	-1.134412
H	0.449319	4.303303	-1.172035
H	-0.259418	4.901958	0.325428
H	0.011749	1.172919	0.864875
H	1.155356	2.075606	-0.118389
H	0.595447	2.740058	1.415387
H	-2.235307	-1.866165	0.627294
H	-0.496968	-0.869529	-1.681221
H	-0.421061	-3.016860	1.460170
H	-0.470075	-1.381665	2.083124
H	1.043012	-2.283153	2.105146
H	1.694516	-0.875898	-1.354849
H	5.535730	-2.103169	0.180843
H	5.371040	-0.501471	0.907587
H	7.200866	-0.534426	-0.754723
H	6.093751	-1.045290	-2.024726
H	5.930761	0.559530	-1.293374

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	C17	1.334647
O1	C18	1.434809
O2	C17	1.215127
C3	C8	1.540156
C3	H20	1.094809
C3	C9	1.524068
C3	C4	1.533666
C4	H22	1.094920
C4	H21	1.094975
C4	C5	1.528224
C5	H23	1.093175
C5	H24	1.093174
C5	C6	1.528550
C6	C7	1.532459
C6	H25	1.096014
C6	H26	1.095336
C7	H27	1.096112
C7	C10	1.523887
C7	C11	1.524230
C8	C12	1.489794
C8	H28	1.093112
C8	H29	1.096503
C9	H32	1.090992
C9	H30	1.091706
C9	H31	1.091654
C10	H34	1.091752
C10	H35	1.093026
C10	H33	1.091573
C11	H37	1.091752
C11	H38	1.093260
C11	H36	1.090923
C12	H39	1.085688
C12	C13	1.338433
C13	H40	1.086653
C13	C14	1.460091
C14	C16	1.351812
C14	C15	1.494951
C15	H43	1.082130
C15	H42	1.092103
C15	H41	1.091134
C16	H44	1.083856
C16	C17	1.462950
C18	H45	1.092112
C18	H46	1.091981
C18	C19	1.507531
C19	H49	1.090003
C19	H47	1.089658
C19	H48	1.090068

Solvation input


CPCM Dielectric	-0.02107305Eh
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	-816.41117341	Eh
Nuclear Repulsion	1480.75660863	Eh
Electronic Energy	-2297.16778204	Eh
One Electron Energy	-4046.93992084	Eh
Two Electron Energy	1749.77213879	Eh
Potential Energy	-1628.86869465	Eh
Kinetic Energy	812.45752123	Eh
Virial Ratio	2.00486629
Dispersion correction	-0.023030541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.73711	13.71215	-1.02496
y	14.71701	-14.35798	0.35903
z	-0.41733	-0.44926	-0.86658
μ [Debye]			3.53157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41117341	Eh
Final Single Point Energy	-816.43420395
CPCM Dielectric	-0.02107305	Eh
Nuclear Repulsion	1480.75660863	Eh
Dispersion correction	-0.023030541	Eh

Report data

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