Hydroprene_CONF397_water

Title:	Hydroprene_CONF397_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350581
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_CONF397_water
O	4.129904	-1.159641	0.991443
O	3.652851	-2.319786	-0.861464
C	-3.776681	-0.253583	-0.169166
C	-2.963114	0.968683	-0.606508
C	-2.516789	1.897199	0.519208
C	-1.467802	2.916624	0.082241
C	-1.869810	3.844694	-1.065610
C	-2.976206	-1.208861	0.732689
C	-5.083415	0.136034	0.511193
C	-3.111233	4.662515	-0.731242
C	-0.706808	4.760941	-1.427932
C	-1.715708	-1.676459	0.091906
C	-0.489430	-1.413898	0.557228
C	0.760795	-1.830526	-0.072832
C	0.665626	-2.638944	-1.326990
C	1.902510	-1.437344	0.534405
C	3.279577	-1.705679	0.117746
C	5.539529	-1.328391	0.786750
C	6.035888	-2.656406	1.311013
H	-4.028400	-0.807393	-1.081037
H	-3.561331	1.532578	-1.328957
H	-2.079882	0.627965	-1.157560
H	-2.089359	1.311880	1.338227
H	-3.383445	2.410730	0.944712
H	-1.189704	3.532582	0.945167
H	-0.559634	2.375493	-0.206346
H	-2.094792	3.231672	-1.945469
H	-3.607390	-2.077797	0.947626
H	-2.759838	-0.735880	1.693987
H	-4.910177	0.636079	1.465953
H	-5.667745	0.813031	-0.114887
H	-5.699525	-0.742557	0.710789
H	-3.363016	5.346663	-1.543839
H	-2.953071	5.264051	0.167914
H	-3.985802	4.033551	-0.557007
H	-0.437505	5.405337	-0.587153
H	0.182406	4.189407	-1.701485
H	-0.954387	5.407767	-2.271668
H	-1.836950	-2.244968	-0.826083
H	-0.393348	-0.834890	1.471815
H	0.071310	-3.536825	-1.150802
H	1.628479	-2.940621	-1.718598
H	0.147474	-2.068877	-2.100290
H	1.809548	-0.852637	1.442309
H	5.996058	-0.508313	1.338637
H	5.790429	-1.197565	-0.266764
H	7.120846	-2.694933	1.209400
H	5.797122	-2.779690	2.367462
H	5.621863	-3.500470	0.760596

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	1.434370
O1	C17	1.335874
O2	C17	1.214625
C3	C4	1.532023
C3	C9	1.523891
C3	H20	1.096165
C3	C8	1.538395
C4	H21	1.094428
C4	C5	1.525970
C4	H22	1.095375
C5	C6	1.526611
C5	H23	1.093658
C5	H24	1.093554
C6	H25	1.096077
C6	C7	1.529865
C6	H26	1.095844
C7	C10	1.523734
C7	H27	1.095703
C7	C11	1.524257
C8	H28	1.095281
C8	H29	1.092987
C8	C12	1.489331
C9	H30	1.091615
C9	H32	1.091491
C9	H31	1.091670
C10	H35	1.091249
C10	H33	1.091681
C10	H34	1.093317
C11	H36	1.093014
C11	H38	1.091590
C11	H37	1.091872
C12	H39	1.086557
C12	C13	1.337617
C13	H40	1.086716
C13	C14	1.460691
C14	C15	1.495162
C14	C16	1.351607
C15	H43	1.091536
C15	H41	1.091075
C15	H42	1.082336
C16	C17	1.463531
C16	H44	1.083888
C18	H45	1.088819
C18	H46	1.090852
C18	C19	1.511571
C19	H48	1.090088
C19	H47	1.090387
C19	H49	1.089413

Solvation input


CPCM Dielectric	-0.02021438Eh
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	-816.41365540	Eh
Nuclear Repulsion	1426.29302280	Eh
Electronic Energy	-2242.70667820	Eh
One Electron Energy	-3937.99439423	Eh
Two Electron Energy	1695.28771603	Eh
Potential Energy	-1628.86935153	Eh
Kinetic Energy	812.45569613	Eh
Virial Ratio	2.00487160
Dispersion correction	-0.020539427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.05223	19.03007	-1.02215
y	17.44194	-17.11822	0.32372
z	-1.47801	2.05013	0.57211
μ [Debye]			3.08900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4136554	Eh
Final Single Point Energy	-816.43419483
CPCM Dielectric	-0.02021438	Eh
Nuclear Repulsion	1426.2930228	Eh
Dispersion correction	-0.020539427	Eh

Report data

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