Kinoprene_CONF311_water

Title:	Kinoprene_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349979
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_CONF311_water
O	3.821459	-0.407188	0.306553
O	3.312175	-2.363816	-0.646302
C	-4.241692	-0.436042	0.048691
C	-3.621371	0.515624	-0.979031
C	-2.987787	1.779798	-0.407991
C	-2.273990	2.592792	-1.483741
C	-1.499604	3.816790	-0.983803
C	-3.221204	-0.931540	1.086790
C	-5.443371	0.175393	0.758972
C	-2.406973	4.843695	-0.315433
C	-0.345110	3.430859	-0.063698
C	-2.006706	-1.533084	0.470374
C	-0.767297	-1.061045	0.646806
C	0.444995	-1.623230	0.060872
C	0.298506	-2.823786	-0.816597
C	1.604480	-0.993537	0.357714
C	2.951198	-1.364362	-0.064575
C	5.197166	-0.617883	0.006954
C	5.801983	-1.597810	0.900090
C	6.318662	-2.380656	1.650731
H	-4.593570	-1.313617	-0.505502
H	-2.861453	-0.028761	-1.549995
H	-4.392355	0.795027	-1.704935
H	-3.752762	2.392748	0.076972
H	-2.273642	1.509426	0.374214
H	-3.006206	2.917870	-2.230985
H	-1.575573	1.935142	-2.013259
H	-1.064461	4.292047	-1.870027
H	-3.713721	-1.688255	1.707160
H	-2.937287	-0.116884	1.758078
H	-5.923649	-0.552021	1.416121
H	-5.158742	1.030610	1.374933
H	-6.193271	0.518179	0.043835
H	-1.857338	5.755997	-0.075958
H	-2.827382	4.465401	0.618568
H	-3.240875	5.123595	-0.962603
H	0.309806	2.692232	-0.531175
H	0.265464	4.301156	0.184054
H	-0.699270	3.007353	0.878314
H	-2.173860	-2.398422	-0.164921
H	-0.630072	-0.189797	1.281515
H	-0.139475	-3.650287	-0.254293
H	1.233469	-3.163265	-1.243777
H	-0.389155	-2.604080	-1.634973
H	1.551076	-0.111037	0.984478
H	5.676138	0.351373	0.144066
H	5.338435	-0.910867	-1.035409
H	6.772972	-3.078879	2.317486

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	1.423630
O1	C17	1.345835
O2	C17	1.211453
C3	C4	1.531887
C3	H21	1.095941
C3	C9	1.523937
C3	C8	1.537714
C4	H23	1.095180
C4	H22	1.095368
C4	C5	1.525009
C5	C6	1.525681
C5	H24	1.093656
C5	H25	1.093137
C6	C7	1.532248
C6	H27	1.095755
C6	H26	1.095532
C7	H28	1.095724
C7	C11	1.525907
C7	C10	1.524654
C8	C12	1.488902
C8	H29	1.095468
C8	H30	1.093115
C9	H31	1.091624
C9	H33	1.091455
C9	H32	1.091704
C10	H35	1.091883
C10	H34	1.091669
C10	H36	1.092047
C11	H37	1.092254
C11	H38	1.091604
C11	H39	1.091867
C12	H40	1.086439
C12	C13	1.337940
C13	C14	1.459117
C13	H41	1.086627
C14	C16	1.352418
C14	C15	1.494237
C15	H43	1.082536
C15	H44	1.091278
C15	H42	1.091383
C16	H45	1.083740
C16	C17	1.459277
C18	H46	1.089803
C18	H47	1.091933
C18	C19	1.457310
C19	C20	1.201360
C20	H48	1.066994

Solvation input


CPCM Dielectric	-0.02649996Eh
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	-853.23238029	Eh
Nuclear Repulsion	1499.79921534	Eh
Electronic Energy	-2353.03159563	Eh
One Electron Energy	-4134.09773506	Eh
Two Electron Energy	1781.06613943	Eh
Potential Energy	-1702.38797142	Eh
Kinetic Energy	849.15559113	Eh
Virial Ratio	2.00480099
Dispersion correction	-0.020812419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.89290	34.55985	-1.33305
y	20.05444	-19.35871	0.69573
z	-2.69071	2.88731	0.19659
μ [Debye]			3.85459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23238029	Eh
Final Single Point Energy	-853.25319271
CPCM Dielectric	-0.02649996	Eh
Nuclear Repulsion	1499.79921534	Eh
Dispersion correction	-0.020812419	Eh

Report data

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