Hydroprene_CONF294_water

Title:	Hydroprene_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350619
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_CONF294_water
O	3.998443	-1.079521	0.741068
O	3.407768	-2.586703	-0.795409
C	-4.057007	-0.484556	-0.069138
C	-3.356604	0.558835	-0.944827
C	-2.728661	1.731982	-0.200815
C	-2.023366	2.697949	-1.145672
C	-1.396761	3.917816	-0.468165
C	-3.111601	-1.128064	0.957963
C	-5.283488	0.081444	0.635996
C	-0.280238	3.529620	0.495655
C	-0.875017	4.896915	-1.513719
C	-1.893187	-1.713294	0.333202
C	-0.642994	-1.353576	0.644019
C	0.567380	-1.897615	0.035479
C	0.396071	-2.928603	-1.033322
C	1.744228	-1.414093	0.491079
C	3.092512	-1.779592	0.055924
C	5.385836	-1.299516	0.447262
C	6.196763	-0.412216	1.357487
H	-4.397137	-1.282389	-0.739260
H	-4.081181	0.941310	-1.671611
H	-2.579006	0.063292	-1.536248
H	-2.015759	1.357527	0.538732
H	-3.493466	2.276022	0.362729
H	-1.243810	2.160940	-1.700082
H	-2.742518	3.043052	-1.896786
H	-2.182149	4.423482	0.106667
H	-3.663045	-1.923999	1.470694
H	-2.829831	-0.401822	1.724849
H	-5.013572	0.848924	1.363563
H	-5.976957	0.531004	-0.077118
H	-5.824317	-0.700039	1.172924
H	0.512769	2.987243	-0.026116
H	-0.633794	2.893378	1.307929
H	0.171583	4.412485	0.951786
H	-0.088036	4.439702	-2.118790
H	-1.666795	5.219040	-2.192637
H	-0.454224	5.791189	-1.050382
H	-2.068246	-2.467958	-0.428639
H	-0.495050	-0.594245	1.407237
H	-0.148883	-3.789080	-0.641413
H	1.332839	-3.280713	-1.445453
H	-0.205267	-2.524473	-1.849468
H	1.708649	-0.663398	1.272288
H	5.583242	-1.063311	-0.600541
H	5.636304	-2.350193	0.608176
H	7.255772	-0.564052	1.150416
H	5.974866	0.642807	1.196688
H	6.026778	-0.648643	2.407941

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	1.435123
O1	C17	1.334254
O2	C17	1.214736
C3	C4	1.531685
C3	H20	1.096033
C3	C9	1.523754
C3	C8	1.537150
C4	H22	1.095445
C4	C5	1.524513
C4	H21	1.095223
C5	C6	1.524234
C5	H24	1.094755
C5	H23	1.093332
C6	C7	1.529616
C6	H26	1.095650
C6	H25	1.097022
C7	H27	1.096797
C7	C11	1.524479
C7	C10	1.525211
C8	C12	1.489078
C8	H28	1.095672
C8	H29	1.093131
C9	H30	1.091437
C9	H32	1.091560
C9	H31	1.091575
C10	H35	1.091626
C10	H33	1.093288
C10	H34	1.090685
C11	H37	1.091607
C11	H36	1.092929
C11	H38	1.091547
C12	C13	1.337530
C12	H39	1.086538
C13	C14	1.459899
C13	H40	1.086726
C14	C16	1.351420
C14	C15	1.494864
C15	H42	1.082297
C15	H43	1.091340
C15	H41	1.091324
C16	H44	1.084019
C16	C17	1.463154
C18	H46	1.092039
C18	H45	1.092087
C18	C19	1.507784
C19	H47	1.089694
C19	H48	1.090031
C19	H49	1.090067

Solvation input


CPCM Dielectric	-0.02084585Eh
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	-816.41613345	Eh
Nuclear Repulsion	1430.23149897	Eh
Electronic Energy	-2246.64763243	Eh
One Electron Energy	-3945.82100454	Eh
Two Electron Energy	1699.17337211	Eh
Potential Energy	-1628.87526076	Eh
Kinetic Energy	812.45912731	Eh
Virial Ratio	2.00487041
Dispersion correction	-0.020005590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55767	15.53000	-1.02767
y	18.78002	-18.20105	0.57897
z	-0.78342	1.38195	0.59853
μ [Debye]			3.36204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41613345	Eh
Final Single Point Energy	-816.43613904
CPCM Dielectric	-0.02084585	Eh
Nuclear Repulsion	1430.23149897	Eh
Dispersion correction	-0.020005590	Eh

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