Hydroprene_CONF240_water

Title:	Hydroprene_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350637
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_CONF240_water
O	4.286894	-3.294740	1.707388
O	4.652844	-1.806385	0.078274
C	-2.846350	0.161800	0.322006
C	-2.686805	1.328054	-0.655341
C	-3.567535	2.532052	-0.341408
C	-3.387543	3.659703	-1.350417
C	-4.217935	4.913487	-1.071618
C	-2.211073	-1.130654	-0.224218
C	-2.302964	0.492445	1.707058
C	-3.833393	6.030174	-2.035923
C	-5.715558	4.639278	-1.154195
C	-0.745969	-1.016335	-0.474007
C	0.187001	-1.689458	0.208244
C	1.627921	-1.582530	-0.006755
C	2.095631	-0.644862	-1.073385
C	2.416598	-2.342837	0.785181
C	3.878317	-2.422256	0.782268
C	5.692877	-3.536379	1.860028
C	6.211892	-4.538211	0.854234
H	-3.917973	-0.046321	0.419490
H	-2.922511	0.979376	-1.667156
H	-1.638237	1.645387	-0.680764
H	-3.344340	2.912722	0.660192
H	-4.612215	2.207240	-0.319105
H	-2.328422	3.938878	-1.375417
H	-3.626125	3.292882	-2.356146
H	-3.987915	5.250625	-0.053640
H	-2.709592	-1.385387	-1.165417
H	-2.406611	-1.949705	0.472675
H	-2.833101	1.331221	2.159354
H	-2.405207	-0.357180	2.385121
H	-1.243887	0.756813	1.668091
H	-2.771007	6.271873	-1.967663
H	-4.393057	6.945048	-1.832150
H	-4.039820	5.742839	-3.070004
H	-6.044005	3.897770	-0.425183
H	-6.292946	5.547657	-0.972243
H	-5.987807	4.269318	-2.146230
H	-0.445853	-0.331801	-1.261149
H	-0.130627	-2.373217	0.990684
H	1.661769	-0.924239	-2.034957
H	3.172049	-0.619480	-1.182589
H	1.750353	0.368055	-0.859212
H	1.929242	-2.977947	1.515980
H	5.794462	-3.927335	2.871159
H	6.248305	-2.598978	1.810784
H	5.672044	-5.482933	0.921028
H	6.145127	-4.171588	-0.169314
H	7.262001	-4.741026	1.066368

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	1.434739
O1	C17	1.335669
O2	C17	1.214412
C3	C9	1.524127
C3	H20	1.095990
C3	C4	1.529971
C3	C8	1.540252
C4	H21	1.095857
C4	C5	1.524418
C4	H22	1.095829
C5	C6	1.523842
C5	H24	1.094238
C5	H23	1.094499
C6	H25	1.095582
C6	C7	1.529462
C6	H26	1.096800
C7	C11	1.524757
C7	H27	1.096745
C7	C10	1.524712
C8	C12	1.490635
C8	H28	1.095110
C8	H29	1.093041
C9	H32	1.092270
C9	H30	1.090487
C9	H31	1.091827
C10	H35	1.092930
C10	H33	1.091669
C10	H34	1.091669
C11	H37	1.091621
C11	H36	1.090491
C11	H38	1.093217
C12	C13	1.337533
C12	H39	1.085472
C13	C14	1.460790
C13	H40	1.086566
C14	C15	1.495217
C14	C16	1.351755
C15	H43	1.091370
C15	H42	1.082241
C15	H41	1.091288
C16	C17	1.463878
C16	H44	1.083950
C18	H46	1.090709
C18	H45	1.088831
C18	C19	1.511511
C19	H49	1.090350
C19	H47	1.090136
C19	H48	1.089275

Solvation input


CPCM Dielectric	-0.02021092Eh
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	-816.41481144	Eh
Nuclear Repulsion	1364.73313137	Eh
Electronic Energy	-2181.14794281	Eh
One Electron Energy	-3814.81363431	Eh
Two Electron Energy	1633.66569150	Eh
Potential Energy	-1628.87104050	Eh
Kinetic Energy	812.45622906	Eh
Virial Ratio	2.00487236
Dispersion correction	-0.018950072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70219	25.48146	-1.22074
y	21.90809	-22.09363	-0.18555
z	-6.10804	6.39765	0.28961
μ [Debye]			3.22368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41481144	Eh
Final Single Point Energy	-816.43376151
CPCM Dielectric	-0.02021092	Eh
Nuclear Repulsion	1364.73313137	Eh
Dispersion correction	-0.018950072	Eh

Report data

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