Kinoprene_CONF248_water

Title:	Kinoprene_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350000
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_CONF248_water
O	3.996888	-2.416749	-0.506803
O	3.280273	-2.499627	1.608840
C	-3.656928	-0.094914	-0.497711
C	-2.632229	1.030278	-0.638370
C	-3.198766	2.434962	-0.470084
C	-2.139832	3.506919	-0.701566
C	-2.595467	4.939534	-0.422523
C	-3.041420	-1.448982	-0.901614
C	-4.271719	-0.148696	0.897183
C	-1.418816	5.900686	-0.545011
C	-3.732457	5.373178	-1.340917
C	-1.901656	-1.861752	-0.034544
C	-0.634600	-1.939338	-0.457262
C	0.515485	-2.260884	0.381657
C	0.255521	-2.610610	1.811541
C	1.730903	-2.198732	-0.207685
C	3.029639	-2.391277	0.428148
C	5.340738	-2.550743	-0.054729
C	5.836180	-1.326296	0.561212
C	6.266293	-0.316654	1.048735
H	-4.465297	0.093828	-1.213216
H	-1.826914	0.880986	0.089423
H	-2.161509	0.956200	-1.625385
H	-4.034665	2.571211	-1.163212
H	-3.612516	2.555834	0.536101
H	-1.775557	3.443393	-1.734077
H	-1.276295	3.286567	-0.064018
H	-2.959450	4.979719	0.611374
H	-2.713255	-1.396756	-1.942950
H	-3.824993	-2.212230	-0.849830
H	-4.934875	-1.009369	1.003454
H	-3.507615	-0.220706	1.674353
H	-4.863955	0.742088	1.108456
H	-0.605426	5.625822	0.129364
H	-1.711699	6.925217	-0.307886
H	-1.017497	5.900811	-1.561525
H	-4.620674	4.751354	-1.222670
H	-4.030921	6.403603	-1.138543
H	-3.428699	5.319382	-2.389648
H	-2.138634	-2.083020	1.001448
H	-0.419095	-1.708514	-1.496828
H	-0.109085	-1.735289	2.352950
H	1.129730	-2.985389	2.329082
H	-0.527113	-3.367144	1.874923
H	1.769086	-1.963099	-1.264805
H	5.925281	-2.776900	-0.946199
H	5.448526	-3.394016	0.630956
H	6.646802	0.582945	1.479170

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	C17	1.345494
O1	C18	1.424169
O2	C17	1.211854
C3	C8	1.541262
C3	H21	1.095916
C3	C9	1.525316
C3	C4	1.528349
C4	H23	1.096022
C4	C5	1.523949
C4	H22	1.095675
C5	C6	1.524473
C5	H25	1.094627
C5	H24	1.094403
C6	H26	1.096727
C6	C7	1.529004
C6	H27	1.095773
C7	H28	1.096832
C7	C11	1.524546
C7	C10	1.524245
C8	H29	1.093069
C8	C12	1.490386
C8	H30	1.095087
C9	H32	1.092261
C9	H33	1.090356
C9	H31	1.091708
C10	H36	1.092867
C10	H35	1.091638
C10	H34	1.091758
C11	H38	1.091701
C11	H39	1.093160
C11	H37	1.090677
C12	H40	1.085540
C12	C13	1.337962
C13	H41	1.086471
C13	C14	1.459408
C14	C16	1.352194
C14	C15	1.494810
C15	H43	1.082843
C15	H44	1.090356
C15	H42	1.091901
C16	H45	1.083736
C16	C17	1.458791
C18	H46	1.089751
C18	H47	1.092196
C18	C19	1.457435
C19	C20	1.200855
C20	H48	1.067399

Solvation input


CPCM Dielectric	-0.02675108Eh
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	-853.23380010	Eh
Nuclear Repulsion	1444.37826726	Eh
Electronic Energy	-2297.61206736	Eh
One Electron Energy	-4023.36544892	Eh
Two Electron Energy	1725.75338156	Eh
Potential Energy	-1702.38986282	Eh
Kinetic Energy	849.15606272	Eh
Virial Ratio	2.00480211
Dispersion correction	-0.018839997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.22133	35.94667	-1.27466
y	28.20643	-28.13166	0.07477
z	-3.80752	3.01258	-0.79494
μ [Debye]			3.82308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2338001	Eh
Final Single Point Energy	-853.2526401
CPCM Dielectric	-0.02675108	Eh
Nuclear Repulsion	1444.37826726	Eh
Dispersion correction	-0.018839997	Eh

Report data

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