Kinoprene_CONF252_water

Title:	Kinoprene_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349997
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_CONF252_water
O	4.297842	-1.418526	-0.272706
O	3.586610	-2.302547	1.652826
C	-3.610585	-0.207734	-0.550780
C	-2.774496	1.058076	-0.735710
C	-3.568066	2.356541	-0.648545
C	-2.709706	3.578598	-0.951853
C	-3.456260	4.913546	-0.946933
C	-2.786121	-1.465897	-0.880466
C	-4.241036	-0.292287	0.835203
C	-4.040676	5.241924	0.422634
C	-2.533427	6.035610	-1.408654
C	-1.625915	-1.681790	0.030400
C	-0.348067	-1.611579	-0.359306
C	0.811063	-1.813144	0.504903
C	0.556894	-2.126864	1.944111
C	2.026109	-1.681533	-0.073252
C	3.331022	-1.847529	0.559293
C	5.644032	-1.531920	0.178479
C	6.110123	-2.912352	0.173566
C	6.507920	-4.045286	0.150424
H	-4.422488	-0.180563	-1.286491
H	-1.970680	1.077892	0.008953
H	-2.279098	1.011305	-1.712205
H	-4.406229	2.318033	-1.353840
H	-4.010458	2.451413	0.346267
H	-2.241585	3.442536	-1.933004
H	-1.885261	3.631972	-0.230121
H	-4.284202	4.838758	-1.662269
H	-2.437277	-1.404758	-1.914570
H	-3.448543	-2.335739	-0.817850
H	-4.764790	-1.240401	0.972973
H	-3.493364	-0.209910	1.627193
H	-4.969858	0.502984	0.993596
H	-3.254727	5.279462	1.181664
H	-4.776960	4.506036	0.747876
H	-4.537345	6.213994	0.415943
H	-3.055346	6.993558	-1.446827
H	-1.686327	6.150044	-0.727504
H	-2.130388	5.840141	-2.404226
H	-1.861395	-1.902477	1.066992
H	-0.134380	-1.390043	-1.401359
H	1.459627	-2.189501	2.538556
H	0.024266	-3.075336	2.034666
H	-0.087260	-1.363953	2.383708
H	2.059338	-1.413752	-1.122896
H	5.769627	-1.090779	1.169420
H	6.234849	-0.940908	-0.520645
H	6.858858	-5.052805	0.125362

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	1.424308
O1	C17	1.345737
O2	C17	1.211685
C3	C4	1.528240
C3	C9	1.524981
C3	C8	1.539938
C3	H21	1.095991
C4	C5	1.524258
C4	H23	1.095970
C4	H22	1.095918
C5	H25	1.092869
C5	C6	1.523877
C5	H24	1.096103
C6	C7	1.529527
C6	H26	1.095585
C6	H27	1.097021
C7	C10	1.524824
C7	H28	1.096716
C7	C11	1.524413
C8	H29	1.093070
C8	H30	1.095148
C8	C12	1.490760
C9	H32	1.092267
C9	H33	1.090287
C9	H31	1.091888
C10	H34	1.093276
C10	H36	1.091625
C10	H35	1.090609
C11	H39	1.091702
C11	H37	1.091568
C11	H38	1.092995
C12	H40	1.085669
C12	C13	1.337795
C13	H41	1.086561
C13	C14	1.459818
C14	C16	1.352006
C14	C15	1.494771
C15	H42	1.082689
C15	H43	1.091555
C15	H44	1.090969
C16	H45	1.083773
C16	C17	1.459612
C18	H46	1.091945
C18	H47	1.089557
C18	C19	1.457003
C19	C20	1.200965
C20	H48	1.067183

Solvation input


CPCM Dielectric	-0.02671405Eh
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	-853.23378851	Eh
Nuclear Repulsion	1434.25671209	Eh
Electronic Energy	-2287.49050059	Eh
One Electron Energy	-4003.03203656	Eh
Two Electron Energy	1715.54153597	Eh
Potential Energy	-1702.38809384	Eh
Kinetic Energy	849.15430533	Eh
Virial Ratio	2.00480417
Dispersion correction	-0.018758364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.05406	39.74284	-1.31122
y	29.02372	-28.44946	0.57426
z	-2.53313	1.78384	-0.74929
μ [Debye]			4.10679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23378851	Eh
Final Single Point Energy	-853.25254687
CPCM Dielectric	-0.02671405	Eh
Nuclear Repulsion	1434.25671209	Eh
Dispersion correction	-0.018758364	Eh

Report data

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