Kinoprene_CONF210_water

Title:	Kinoprene_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350011
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_CONF210_water
O	4.097212	-1.299159	1.698974
O	3.924233	-1.620727	-0.504831
C	-3.681831	-0.100599	0.123525
C	-3.093573	1.084379	0.894866
C	-3.430371	2.456530	0.315417
C	-2.705481	2.740606	-0.996205
C	-2.857469	4.169751	-1.517303
C	-2.917455	-1.397093	0.439043
C	-5.164071	-0.275330	0.429419
C	-1.975546	4.381141	-2.742860
C	-4.307042	4.512239	-1.841690
C	-1.547981	-1.394120	-0.146672
C	-0.413650	-1.430673	0.561360
C	0.932544	-1.409142	-0.003976
C	1.058601	-1.321173	-1.490941
C	1.958561	-1.452149	0.875479
C	3.385860	-1.468114	0.569555
C	5.516887	-1.312797	1.585388
C	6.032279	-2.653453	1.337871
C	6.465909	-3.759153	1.161722
H	-3.577013	0.085130	-0.951630
H	-3.442738	1.025120	1.931568
H	-2.003472	0.994303	0.940908
H	-4.511985	2.552886	0.183509
H	-3.148947	3.223340	1.044337
H	-3.045374	2.047230	-1.773731
H	-1.638894	2.532527	-0.853741
H	-2.513651	4.852713	-0.730856
H	-3.474153	-2.240855	0.017071
H	-2.875613	-1.550808	1.521534
H	-5.607327	-1.063653	-0.181454
H	-5.316406	-0.542344	1.478035
H	-5.726492	0.640141	0.238812
H	-2.282051	3.727632	-3.563462
H	-0.927999	4.165149	-2.523788
H	-2.031317	5.409693	-3.104273
H	-4.708851	3.828958	-2.594605
H	-4.953734	4.453389	-0.965301
H	-4.393227	5.525455	-2.238966
H	-1.507480	-1.335368	-1.230711
H	-0.477694	-1.484818	1.644581
H	2.080378	-1.210214	-1.831288
H	0.482746	-0.472670	-1.863261
H	0.639671	-2.213474	-1.960010
H	1.717945	-1.474269	1.932000
H	5.887243	-0.945890	2.542206
H	5.860357	-0.621572	0.812858
H	6.849248	-4.741844	0.999069

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	1.345420
O2	C17	1.211380
C3	C9	1.523528
C3	H21	1.096102
C3	C4	1.531400
C3	C8	1.537764
C4	H23	1.094785
C4	C5	1.527086
C4	H22	1.095527
C5	H25	1.094770
C5	H24	1.093880
C5	C6	1.525292
C6	C7	1.528757
C6	H26	1.095830
C6	H27	1.095993
C7	H28	1.096880
C7	C11	1.524397
C7	C10	1.524619
C8	H30	1.094151
C8	H29	1.095403
C8	C12	1.489473
C9	H32	1.092748
C9	H31	1.091373
C9	H33	1.091208
C10	H35	1.091787
C10	H36	1.091627
C10	H34	1.092889
C11	H39	1.091725
C11	H37	1.093254
C11	H38	1.090748
C12	H40	1.086385
C12	C13	1.337667
C13	C14	1.460242
C13	H41	1.086463
C14	C16	1.352036
C14	C15	1.494889
C15	H43	1.090958
C15	H42	1.082671
C15	H44	1.091663
C16	H45	1.083800
C16	C17	1.459804
C18	H47	1.092047
C18	H46	1.089626
C18	C19	1.457481
C19	C20	1.200681
C20	H48	1.067280

Solvation input


CPCM Dielectric	-0.02665807Eh
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	-853.23318697	Eh
Nuclear Repulsion	1454.33499712	Eh
Electronic Energy	-2307.56818409	Eh
One Electron Energy	-4043.12607296	Eh
Two Electron Energy	1735.55788887	Eh
Potential Energy	-1702.38989737	Eh
Kinetic Energy	849.15671040	Eh
Virial Ratio	2.00480062
Dispersion correction	-0.019234625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.98973	40.62306	-1.36668
y	24.03140	-23.59887	0.43253
z	-10.62325	11.12080	0.49756
μ [Debye]			3.85687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23318697	Eh
Final Single Point Energy	-853.2524216
CPCM Dielectric	-0.02665807	Eh
Nuclear Repulsion	1454.33499712	Eh
Dispersion correction	-0.019234625	Eh

Report data

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