Kinoprene_CONF674_water

Title:	Kinoprene_CONF674_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349899
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_CONF674_water
O	3.520552	-0.223966	-0.245907
O	3.320647	-2.183243	0.808714
C	-3.611357	-0.262752	-1.003661
C	-3.356077	0.974462	-0.135064
C	-2.931837	2.204520	-0.926817
C	-2.683590	3.439631	-0.064971
C	-1.629513	3.284928	1.035184
C	-3.501993	-1.544863	-0.181173
C	-4.974629	-0.192674	-1.682430
C	-0.286985	2.812758	0.488841
C	-1.466177	4.600059	1.788589
C	-2.142282	-1.922754	0.309438
C	-0.987018	-1.343706	-0.038655
C	0.333438	-1.745914	0.434729
C	0.412757	-2.879299	1.405543
C	1.382307	-1.034943	-0.038930
C	2.797441	-1.247929	0.243735
C	4.933811	-0.286979	-0.081187
C	5.545259	-1.279299	-0.956230
C	6.061070	-2.072550	-1.695538
H	-2.850879	-0.294848	-1.793112
H	-4.262326	1.197788	0.440613
H	-2.584635	0.745763	0.603914
H	-2.029063	1.964747	-1.498229
H	-3.695666	2.449987	-1.670616
H	-3.627716	3.746378	0.398241
H	-2.384588	4.268561	-0.716714
H	-1.982777	2.536181	1.752613
H	-3.884584	-2.394870	-0.760113
H	-4.171488	-1.481208	0.685257
H	-5.087473	0.722666	-2.265285
H	-5.125493	-1.032778	-2.362638
H	-5.780459	-0.214501	-0.944867
H	-0.344659	1.814976	0.049436
H	0.464891	2.771057	1.279341
H	0.085605	3.491958	-0.282652
H	-1.087935	5.386087	1.129949
H	-2.415882	4.945478	2.201895
H	-0.763563	4.500475	2.618030
H	-2.129273	-2.760249	1.000183
H	-0.994622	-0.508386	-0.731486
H	1.415852	-3.067672	1.767187
H	0.038731	-3.796515	0.946777
H	-0.226341	-2.677213	2.266114
H	1.170764	-0.207578	-0.706585
H	5.204928	-0.477084	0.959375
H	5.299581	0.706408	-0.339242
H	6.517639	-2.783476	-2.347639

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	1.424221
O1	C17	1.345786
O2	C17	1.211511
C3	C4	1.533078
C3	C9	1.524516
C3	H21	1.096627
C3	C8	1.527172
C4	C5	1.523120
C4	H22	1.096616
C4	H23	1.092481
C5	C6	1.526402
C5	H25	1.094041
C5	H24	1.094990
C6	H26	1.095460
C6	H27	1.096037
C6	C7	1.531454
C7	H28	1.095501
C7	C11	1.524424
C7	C10	1.524407
C8	H29	1.097296
C8	H30	1.096803
C8	C12	1.494093
C9	H33	1.092629
C9	H31	1.091009
C9	H32	1.091429
C10	H35	1.091763
C10	H34	1.091775
C10	H36	1.093315
C11	H37	1.093030
C11	H38	1.091822
C11	H39	1.091584
C12	H40	1.085678
C12	C13	1.338320
C13	C14	1.459270
C13	H41	1.085280
C14	C16	1.352760
C14	C15	1.494434
C15	H42	1.082807
C15	H44	1.090810
C15	H43	1.091626
C16	H45	1.083996
C16	C17	1.458721
C18	H46	1.091977
C18	H47	1.089586
C18	C19	1.457487
C19	C20	1.200785
C20	H48	1.067289

Solvation input


CPCM Dielectric	-0.02714929Eh
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	-853.23179853	Eh
Nuclear Repulsion	1511.98049256	Eh
Electronic Energy	-2365.21229109	Eh
One Electron Energy	-4158.44404834	Eh
Two Electron Energy	1793.23175725	Eh
Potential Energy	-1702.38465098	Eh
Kinetic Energy	849.15285244	Eh
Virial Ratio	2.00480355
Dispersion correction	-0.021015976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.00991	31.55043	-1.45948
y	18.37963	-17.87103	0.50860
z	1.82185	-1.97153	-0.14968
μ [Debye]			3.94687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23179853	Eh
Final Single Point Energy	-853.25281451
CPCM Dielectric	-0.02714929	Eh
Nuclear Repulsion	1511.98049256	Eh
Dispersion correction	-0.021015976	Eh

Report data

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