Kinoprene_CONF620_water

Title:	Kinoprene_CONF620_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349911
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_CONF620_water
O	3.426255	-0.312179	0.459716
O	3.244236	-2.539050	0.496862
C	-3.650202	-0.047247	-0.676863
C	-3.567422	0.629802	0.697668
C	-3.206798	2.113595	0.662513
C	-1.749079	2.367894	0.290477
C	-1.294247	3.821788	0.422066
C	-3.531860	-1.565360	-0.551698
C	-4.953111	0.313363	-1.382223
C	0.209098	3.925169	0.191158
C	-2.043818	4.747690	-0.529103
C	-2.190474	-2.119726	-0.197614
C	-1.038401	-1.439991	-0.166525
C	0.268312	-2.006911	0.151332
C	0.338233	-3.463304	0.478508
C	1.312971	-1.147667	0.133750
C	2.717628	-1.453841	0.382186
C	4.827083	-0.427133	0.687524
C	5.537973	-0.903016	-0.492244
C	6.135886	-1.268981	-1.467452
H	-2.828139	0.310284	-1.306125
H	-4.533793	0.500088	1.196966
H	-2.836283	0.114430	1.327972
H	-3.873889	2.643260	-0.023903
H	-3.394385	2.543324	1.651807
H	-1.556417	2.033053	-0.735512
H	-1.115392	1.746112	0.933260
H	-1.502288	4.147213	1.448561
H	-3.836392	-2.041124	-1.492504
H	-4.258653	-1.929219	0.184725
H	-4.987756	-0.100241	-2.391601
H	-5.814925	-0.075654	-0.834312
H	-5.079150	1.393637	-1.468925
H	0.565270	4.949192	0.318419
H	0.472187	3.608712	-0.821514
H	0.765475	3.294133	0.887045
H	-1.687372	5.775793	-0.441035
H	-1.900671	4.437801	-1.567709
H	-3.116872	4.760273	-0.334097
H	-2.187562	-3.181271	0.030176
H	-1.038188	-0.380046	-0.396571
H	0.036414	-4.058557	-0.385283
H	-0.362579	-3.699282	1.280410
H	1.323879	-3.789749	0.785032
H	1.105270	-0.106008	-0.083577
H	5.038809	-1.069053	1.545214
H	5.162936	0.578365	0.939177
H	6.662429	-1.600041	-2.334703

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	1.423879
O1	C17	1.345940
O2	C17	1.211670
C3	C4	1.534465
C3	C8	1.527854
C3	H21	1.095256
C3	C9	1.524842
C4	C5	1.527392
C4	H23	1.094283
C4	H22	1.095444
C5	C6	1.525786
C5	H24	1.093948
C5	H25	1.094787
C6	C7	1.529051
C6	H26	1.096308
C6	H27	1.096058
C7	C10	1.524484
C7	H28	1.096756
C7	C11	1.524426
C8	H30	1.096786
C8	C12	1.493992
C8	H29	1.097364
C9	H32	1.092824
C9	H31	1.091381
C9	H33	1.091052
C10	H34	1.091640
C10	H35	1.093099
C10	H36	1.091797
C11	H39	1.090702
C11	H38	1.093263
C11	H37	1.091698
C12	H40	1.085714
C12	C13	1.338013
C13	C14	1.459428
C13	H41	1.084622
C14	C15	1.494327
C14	C16	1.352746
C15	H44	1.082599
C15	H43	1.090812
C15	H42	1.091584
C16	C17	1.458946
C16	H45	1.084170
C18	H46	1.092026
C18	H47	1.089565
C18	C19	1.457286
C19	C20	1.201025
C20	H48	1.067227

Solvation input


CPCM Dielectric	-0.02680579Eh
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	-853.23155091	Eh
Nuclear Repulsion	1504.99483677	Eh
Electronic Energy	-2358.22638768	Eh
One Electron Energy	-4144.47732689	Eh
Two Electron Energy	1786.25093921	Eh
Potential Energy	-1702.37968207	Eh
Kinetic Energy	849.14813115	Eh
Virial Ratio	2.00480884
Dispersion correction	-0.020536074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.63027	31.16016	-1.47012
y	19.44927	-18.86974	0.57953
z	-1.63950	1.69615	0.05664
μ [Debye]			4.01918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23155091	Eh
Final Single Point Energy	-853.25208699
CPCM Dielectric	-0.02680579	Eh
Nuclear Repulsion	1504.99483677	Eh
Dispersion correction	-0.020536074	Eh

Report data

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