Hydroprene_CONF163_water

Title:	Hydroprene_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350670
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_CONF163_water
O	4.253663	-2.804625	1.608587
O	4.203872	-2.246500	-0.555867
C	-3.195613	0.139790	0.031630
C	-2.390264	1.239425	0.725463
C	-2.844205	2.669522	0.444373
C	-2.741492	3.062558	-1.025828
C	-2.923913	4.556952	-1.295511
C	-2.573814	-1.239935	0.299271
C	-4.655223	0.144459	0.467297
C	-2.649803	4.872208	-2.761264
C	-4.312813	5.044290	-0.898488
C	-1.200018	-1.371712	-0.262009
C	-0.117182	-1.711458	0.445920
C	1.235603	-1.831343	-0.092002
C	1.427877	-1.520461	-1.542089
C	2.200529	-2.211412	0.774934
C	3.624799	-2.404568	0.499681
C	5.666956	-3.046459	1.546206
C	6.474967	-1.774130	1.661481
H	-3.161450	0.305688	-1.051465
H	-1.338088	1.152073	0.434790
H	-2.419670	1.057941	1.806051
H	-2.217714	3.346943	1.033918
H	-3.864662	2.819436	0.806676
H	-1.758703	2.755487	-1.401717
H	-3.478127	2.506994	-1.617844
H	-2.187171	5.098633	-0.689843
H	-3.212732	-1.999047	-0.166296
H	-2.569047	-1.446722	1.373877
H	-4.742163	0.009222	1.548293
H	-5.154888	1.079539	0.211132
H	-5.212960	-0.661933	-0.012362
H	-2.739343	5.941094	-2.963876
H	-3.357599	4.354469	-3.413581
H	-1.644716	4.564760	-3.056409
H	-5.086782	4.499925	-1.446141
H	-4.509153	4.913408	0.166375
H	-4.437464	6.105466	-1.122368
H	-1.109036	-1.165570	-1.325090
H	-0.230860	-1.915645	1.507042
H	1.080118	-0.508470	-1.755892
H	0.823139	-2.192911	-2.153235
H	2.456595	-1.601860	-1.868071
H	1.905782	-2.403311	1.800181
H	5.917225	-3.594427	0.636775
H	5.869602	-3.701397	2.392029
H	6.311917	-1.099817	0.821858
H	6.246708	-1.241012	2.584469
H	7.534954	-2.029420	1.679772

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	1.435191
O1	C17	1.336109
O2	C17	1.214287
C3	C8	1.536850
C3	H20	1.096259
C3	C9	1.523249
C3	C4	1.529441
C4	C5	1.526516
C4	H22	1.096117
C4	H21	1.095078
C5	H24	1.093193
C5	H23	1.094967
C5	C6	1.525293
C6	C7	1.529451
C6	H26	1.096251
C6	H25	1.096111
C7	H27	1.096832
C7	C10	1.524124
C7	C11	1.524522
C8	H29	1.094332
C8	H28	1.096002
C8	C12	1.489871
C9	H30	1.092886
C9	H31	1.090715
C9	H32	1.091518
C10	H33	1.091598
C10	H34	1.092953
C10	H35	1.091712
C11	H38	1.091675
C11	H37	1.090694
C11	H36	1.093291
C12	H39	1.086698
C12	C13	1.337582
C13	H40	1.086552
C13	C14	1.460739
C14	C16	1.351707
C14	C15	1.495450
C15	H41	1.091226
C15	H43	1.082197
C15	H42	1.091511
C16	C17	1.463427
C16	H44	1.083897
C18	C19	1.511619
C18	H46	1.088773
C18	H45	1.090857
C19	H47	1.089151
C19	H48	1.090057
C19	H49	1.090449

Solvation input


CPCM Dielectric	-0.02012528Eh
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	-816.41502854	Eh
Nuclear Repulsion	1386.44079528	Eh
Electronic Energy	-2202.85582383	Eh
One Electron Energy	-3858.23315275	Eh
Two Electron Energy	1655.37732892	Eh
Potential Energy	-1628.86924219	Eh
Kinetic Energy	812.45421364	Eh
Virial Ratio	2.00487512
Dispersion correction	-0.019385102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.64539	23.59252	-1.05286
y	23.35355	-23.18596	0.16759
z	-4.87784	5.44018	0.56234
μ [Debye]			3.06372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41502854	Eh
Final Single Point Energy	-816.43441365
CPCM Dielectric	-0.02012528	Eh
Nuclear Repulsion	1386.44079528	Eh
Dispersion correction	-0.019385102	Eh

Report data

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