Kinoprene_CONF395_water

Title:	Kinoprene_CONF395_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349954
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_CONF395_water
O	3.816929	-0.596198	0.120265
O	3.226390	-2.467368	1.190269
C	-3.991768	-0.155650	-0.498839
C	-3.205997	1.091870	-0.090094
C	-2.643987	1.905646	-1.250885
C	-1.660893	2.991518	-0.820219
C	-2.174784	3.996209	0.212193
C	-3.120196	-1.196345	-1.231224
C	-4.689234	-0.766709	0.711329
C	-1.072002	4.985235	0.571319
C	-3.417347	4.733848	-0.271126
C	-1.984089	-1.702371	-0.407732
C	-0.709974	-1.348285	-0.611190
C	0.434104	-1.794206	0.178270
C	0.185404	-2.790221	1.264603
C	1.629979	-1.246752	-0.133656
C	2.923498	-1.535730	0.478185
C	5.148731	-0.740420	0.604070
C	5.867421	-1.802980	-0.087130
C	6.474705	-2.656540	-0.674491
H	-4.765143	0.149786	-1.212790
H	-3.869248	1.728157	0.504367
H	-2.393015	0.800981	0.585104
H	-2.122457	1.250073	-1.953296
H	-3.471966	2.343399	-1.817288
H	-1.329986	3.542477	-1.707970
H	-0.765246	2.506522	-0.416305
H	-2.439125	3.450948	1.125062
H	-2.738934	-0.770775	-2.161293
H	-3.761194	-2.037527	-1.512038
H	-5.398967	-0.062106	1.147920
H	-5.242767	-1.668850	0.443863
H	-3.977532	-1.035167	1.494938
H	-0.774032	5.575348	-0.299051
H	-0.181385	4.473581	0.941607
H	-1.396517	5.682828	1.345786
H	-3.216623	5.274293	-1.199970
H	-4.252912	4.057221	-0.457788
H	-3.753258	5.464264	0.467493
H	-2.235217	-2.374937	0.406488
H	-0.486093	-0.667259	-1.427920
H	-0.175413	-3.728697	0.839726
H	-0.597249	-2.428704	1.932796
H	1.062951	-3.005275	1.861343
H	1.652696	-0.497123	-0.916200
H	5.164336	-0.906779	1.682982
H	5.632136	0.217196	0.412700
H	7.009597	-3.419235	-1.194843

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	1.424277
O1	C17	1.345008
O2	C17	1.211097
C3	C4	1.529972
C3	C8	1.542424
C3	H21	1.095959
C3	C9	1.524585
C4	H22	1.094599
C4	C5	1.524966
C4	H23	1.096106
C5	C6	1.526783
C5	H24	1.093229
C5	H25	1.094527
C6	C7	1.529497
C6	H27	1.095697
C6	H26	1.095973
C7	C11	1.523703
C7	H28	1.095680
C7	C10	1.524228
C8	H29	1.091558
C8	C12	1.491623
C8	H30	1.094222
C9	H33	1.092077
C9	H31	1.091237
C9	H32	1.091694
C10	H36	1.091671
C10	H35	1.091834
C10	H34	1.092961
C11	H38	1.091254
C11	H39	1.091743
C11	H37	1.093216
C12	H40	1.085525
C12	C13	1.337962
C13	C14	1.459797
C13	H41	1.086723
C14	C16	1.351710
C14	C15	1.494663
C15	H44	1.082791
C15	H43	1.090744
C15	H42	1.091534
C16	H45	1.083898
C16	C17	1.459811
C18	H47	1.089647
C18	H46	1.091774
C18	C19	1.457157
C19	C20	1.200979
C20	H48	1.067042

Solvation input


CPCM Dielectric	-0.02669165Eh
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	-853.23202537	Eh
Nuclear Repulsion	1485.77677817	Eh
Electronic Energy	-2339.00880354	Eh
One Electron Energy	-4105.97575316	Eh
Two Electron Energy	1766.96694962	Eh
Potential Energy	-1702.38968659	Eh
Kinetic Energy	849.15766122	Eh
Virial Ratio	2.00479812
Dispersion correction	-0.020309913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.45236	35.14468	-1.30769
y	22.51158	-21.78878	0.72280
z	-0.53880	0.14689	-0.39191
μ [Debye]			3.92629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23202537	Eh
Final Single Point Energy	-853.25233528
CPCM Dielectric	-0.02669165	Eh
Nuclear Repulsion	1485.77677817	Eh
Dispersion correction	-0.020309913	Eh

Report data

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