Kinoprene_CONF358_water

Title:	Kinoprene_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349966
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_CONF358_water
O	4.924718	-1.782283	0.229189
O	3.838393	-3.732847	0.147857
C	-2.529352	0.666945	-0.215369
C	-3.414154	1.821715	0.257895
C	-3.854390	2.780881	-0.841639
C	-4.636014	3.967778	-0.289437
C	-5.155300	4.946139	-1.344082
C	-1.926297	-0.045744	1.007938
C	-3.288480	-0.302455	-1.113449
C	-6.038915	6.004969	-0.694190
C	-4.020607	5.606819	-2.118892
C	-0.965254	-1.130157	0.654634
C	0.363037	-0.989966	0.731069
C	1.342789	-2.017678	0.393374
C	0.827710	-3.344790	-0.063117
C	2.645278	-1.676024	0.513691
C	3.806109	-2.528638	0.275416
C	6.155923	-2.471343	0.032532
C	6.574207	-3.188703	1.230543
C	6.936022	-3.760851	2.222578
H	-1.696345	1.089819	-0.789881
H	-4.294587	1.413687	0.768132
H	-2.866653	2.394794	1.014101
H	-2.967103	3.131094	-1.377877
H	-4.472245	2.260004	-1.579468
H	-4.007467	4.516329	0.422561
H	-5.486105	3.589483	0.288955
H	-5.770644	4.381219	-2.054754
H	-2.744365	-0.467207	1.602073
H	-1.425355	0.697123	1.633653
H	-3.718070	0.203050	-1.978849
H	-2.643934	-1.094502	-1.497765
H	-4.107543	-0.778103	-0.567980
H	-6.879201	5.554928	-0.161994
H	-6.448921	6.694029	-1.434896
H	-5.472571	6.598423	0.028090
H	-3.422837	4.884218	-2.675584
H	-4.404602	6.331073	-2.839843
H	-3.347455	6.140522	-1.442688
H	-1.391141	-2.065291	0.305871
H	0.766534	-0.044366	1.082750
H	0.267886	-3.828101	0.739854
H	1.607764	-4.023279	-0.384994
H	0.132088	-3.211327	-0.892622
H	2.877025	-0.660783	0.814365
H	6.885634	-1.699812	-0.210532
H	6.098911	-3.151167	-0.819814
H	7.258909	-4.262497	3.107510

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	C17	1.345537
O1	C18	1.424550
O2	C17	1.211376
C3	H21	1.096717
C3	C8	1.538857
C3	C4	1.529819
C3	C9	1.523995
C4	H23	1.095456
C4	H22	1.096353
C4	C5	1.524068
C5	C6	1.524660
C5	H25	1.094280
C5	H24	1.094294
C6	C7	1.529420
C6	H26	1.096777
C6	H27	1.095582
C7	C10	1.524551
C7	C11	1.524584
C7	H28	1.096740
C8	C12	1.491435
C8	H30	1.092847
C8	H29	1.095382
C9	H33	1.092997
C9	H32	1.091090
C9	H31	1.090413
C10	H35	1.091583
C10	H36	1.092987
C10	H34	1.091719
C11	H39	1.093263
C11	H37	1.090590
C11	H38	1.091681
C12	H40	1.085123
C12	C13	1.337854
C13	H41	1.086577
C13	C14	1.459501
C14	C16	1.351918
C14	C15	1.494964
C15	H43	1.082791
C15	H44	1.090771
C15	H42	1.091675
C16	H45	1.083894
C16	C17	1.459882
C18	H47	1.091744
C18	C19	1.457668
C18	H46	1.089412
C19	C20	1.200998
C20	H48	1.067244

Solvation input


CPCM Dielectric	-0.02672393Eh
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	-853.23396213	Eh
Nuclear Repulsion	1395.46369128	Eh
Electronic Energy	-2248.69765341	Eh
One Electron Energy	-3925.35596711	Eh
Two Electron Energy	1676.65831370	Eh
Potential Energy	-1702.38809416	Eh
Kinetic Energy	849.15413203	Eh
Virial Ratio	2.00480458
Dispersion correction	-0.018037656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.52937	47.48567	-1.04370
y	32.49222	-31.40585	1.08637
z	-8.79673	8.61249	-0.18423
μ [Debye]			3.85772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23396213	Eh
Final Single Point Energy	-853.25199979
CPCM Dielectric	-0.02672393	Eh
Nuclear Repulsion	1395.46369128	Eh
Dispersion correction	-0.018037656	Eh

Report data

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