Kinoprene_CONF48_water

Title:	Kinoprene_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349940
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_CONF48_water
O	3.404720	-0.199028	1.073090
O	3.178708	-1.425665	-0.778924
C	-4.432554	-0.356215	0.279156
C	-3.721350	0.980320	0.528038
C	-2.859382	1.471688	-0.632595
C	-1.910641	2.584924	-0.212716
C	-1.035059	3.150060	-1.331579
C	-3.562278	-1.551764	0.714567
C	-5.763689	-0.416441	1.018138
C	-0.222203	4.332950	-0.817987
C	-0.110845	2.092093	-1.925720
C	-2.248766	-1.622549	0.018331
C	-1.070296	-1.386385	0.606202
C	0.219456	-1.384726	-0.075880
C	0.236331	-1.749076	-1.525462
C	1.292316	-1.001223	0.652337
C	2.678184	-0.920651	0.201511
C	4.792296	-0.043284	0.791904
C	5.539182	-1.276754	1.000538
C	6.179238	-2.276025	1.185737
H	-4.634874	-0.452697	-0.794180
H	-4.462754	1.752062	0.757120
H	-3.105298	0.889360	1.430592
H	-2.287629	0.640800	-1.049657
H	-3.510605	1.822805	-1.440345
H	-1.259123	2.212029	0.587877
H	-2.493068	3.401420	0.229002
H	-1.694781	3.512619	-2.129170
H	-4.118651	-2.473094	0.513605
H	-3.410043	-1.497292	1.796682
H	-5.620187	-0.295538	2.094573
H	-6.434898	0.376416	0.684596
H	-6.271301	-1.369514	0.857905
H	0.459372	4.021512	-0.022262
H	-0.865824	5.115943	-0.411971
H	0.380940	4.779958	-1.610407
H	0.530747	1.655526	-1.154604
H	-0.662436	1.277794	-2.396857
H	0.539904	2.523212	-2.688984
H	-2.287864	-1.851867	-1.042500
H	-1.053284	-1.148742	1.666088
H	-0.114514	-2.773571	-1.663375
H	1.214256	-1.662375	-1.982611
H	-0.451764	-1.105549	-2.076801
H	1.125525	-0.700363	1.680271
H	5.143123	0.720302	1.485409
H	4.950920	0.334053	-0.220701
H	6.739831	-3.170233	1.346046

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	1.424321
O1	C17	1.344710
O2	C17	1.211122
C3	C8	1.541525
C3	H21	1.096491
C3	C9	1.523694
C3	C4	1.534301
C4	H23	1.096539
C4	H22	1.094415
C4	C5	1.526925
C5	C6	1.521743
C5	H24	1.091429
C5	H25	1.095370
C6	H27	1.095902
C6	H26	1.097486
C6	C7	1.529012
C7	H28	1.096738
C7	C10	1.524382
C7	C11	1.525277
C8	H30	1.094128
C8	H29	1.094891
C8	C12	1.488311
C9	H32	1.091052
C9	H31	1.092668
C9	H33	1.091647
C10	H35	1.091868
C10	H34	1.093031
C10	H36	1.091571
C11	H38	1.090553
C11	H39	1.091746
C11	H37	1.094007
C12	H40	1.086038
C12	C13	1.337968
C13	H41	1.086334
C13	C14	1.459006
C14	C16	1.352185
C14	C15	1.494765
C15	H43	1.082977
C15	H44	1.091594
C15	H42	1.091651
C16	H45	1.083967
C16	C17	1.459577
C18	H46	1.089538
C18	H47	1.092206
C18	C19	1.456988
C19	C20	1.201047
C20	H48	1.067507

Solvation input


CPCM Dielectric	-0.02722218Eh
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	-853.23156117	Eh
Nuclear Repulsion	1535.21838671	Eh
Electronic Energy	-2388.44994788	Eh
One Electron Energy	-4204.98500299	Eh
Two Electron Energy	1816.53505511	Eh
Potential Energy	-1702.39610510	Eh
Kinetic Energy	849.16454393	Eh
Virial Ratio	2.00478943
Dispersion correction	-0.022319886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41331	29.91896	-1.49435
y	15.65957	-15.14329	0.51628
z	-5.66421	5.98071	0.31650
μ [Debye]			4.09837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23156117	Eh
Final Single Point Energy	-853.25388105
CPCM Dielectric	-0.02722218	Eh
Nuclear Repulsion	1535.21838671	Eh
Dispersion correction	-0.022319886	Eh

Report data

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