Kinoprene_CONF9_water

Title:	Kinoprene_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349878
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF9_water
O	3.193590	-1.303258	1.217764
O	2.791236	-1.413006	-0.977303
C	-4.315782	-0.005376	0.068982
C	-3.333403	1.065861	0.568927
C	-2.258246	1.488403	-0.429890
C	-1.255270	2.460442	0.180682
C	-0.100481	2.867390	-0.738768
C	-3.833100	-1.435674	0.385846
C	-5.698425	0.193103	0.680439
C	0.656328	4.051780	-0.147634
C	0.862150	1.711890	-0.994940
C	-2.520770	-1.753261	-0.236190
C	-1.371988	-1.860832	0.440652
C	-0.058244	-1.937412	-0.185365
C	0.004502	-2.211599	-1.654396
C	1.006759	-1.677000	0.606039
C	2.378415	-1.474292	0.160928
C	4.543412	-0.943240	0.937943
C	4.636166	0.409343	0.401460
C	4.701669	1.532325	-0.019674
H	-4.410584	0.087636	-1.019366
H	-3.897276	1.960087	0.854272
H	-2.857543	0.713321	1.491739
H	-1.738476	0.610208	-0.817173
H	-2.738827	1.959238	-1.294283
H	-0.835130	2.022588	1.094638
H	-1.792144	3.360954	0.499092
H	-0.525170	3.181147	-1.699942
H	-4.586457	-2.140378	0.019647
H	-3.776540	-1.556026	1.471686
H	-5.657048	0.134817	1.770685
H	-6.109193	1.169305	0.418410
H	-6.403034	-0.565949	0.335815
H	1.478479	4.365414	-0.793858
H	1.084346	3.795931	0.825108
H	0.003334	4.914431	-0.002818
H	1.301149	1.363411	-0.056113
H	0.373607	0.860155	-1.470284
H	1.683256	2.018649	-1.646190
H	-2.517660	-1.820247	-1.320240
H	-1.387996	-1.760662	1.522227
H	-0.719019	-2.978852	-1.927505
H	0.983240	-2.539316	-1.983547
H	-0.254760	-1.313481	-2.220372
H	0.832709	-1.521712	1.664278
H	5.014808	-1.657792	0.259983
H	5.064504	-1.002535	1.892800
H	4.757963	2.523593	-0.411330

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	1.424757
O1	C17	1.345610
O2	C17	1.212331
C3	C9	1.524787
C3	H21	1.096421
C3	C8	1.542445
C3	C4	1.537063
C4	H23	1.096499
C4	H22	1.094995
C4	C5	1.527134
C5	H24	1.091501
C5	H25	1.095362
C5	C6	1.524342
C6	H27	1.095692
C6	H26	1.097064
C6	C7	1.531187
C7	C11	1.525602
C7	C10	1.524788
C7	H28	1.096658
C8	H30	1.093953
C8	C12	1.486607
C8	H29	1.094649
C9	H32	1.091036
C9	H33	1.091512
C9	H31	1.092587
C10	H35	1.093108
C10	H36	1.091577
C10	H34	1.091744
C11	H39	1.091990
C11	H38	1.090907
C11	H37	1.093414
C12	H40	1.086122
C12	C13	1.337680
C13	H41	1.086322
C13	C14	1.457287
C14	C15	1.495716
C14	C16	1.352171
C15	H44	1.092777
C15	H43	1.083359
C15	H42	1.089380
C16	H45	1.083641
C16	C17	1.456247
C18	C19	1.458046
C18	H46	1.091984
C18	H47	1.089406
C19	C20	1.201138
C20	H48	1.067322

Solvation input


CPCM Dielectric	-0.02762523Eh
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	-853.23143481	Eh
Nuclear Repulsion	1576.89993111	Eh
Electronic Energy	-2430.13136592	Eh
One Electron Energy	-4288.74347533	Eh
Two Electron Energy	1858.61210940	Eh
Potential Energy	-1702.39263869	Eh
Kinetic Energy	849.16120388	Eh
Virial Ratio	2.00479324
Dispersion correction	-0.024262701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48644	24.13540	-1.35104
y	14.88963	-14.88471	0.00492
z	-2.53268	3.00698	0.47430
μ [Debye]			3.63956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23143481	Eh
Final Single Point Energy	-853.25569751
CPCM Dielectric	-0.02762523	Eh
Nuclear Repulsion	1576.89993111	Eh
Dispersion correction	-0.024262701	Eh

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