Kinoprene_CONF378_water

Title:	Kinoprene_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349962
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_CONF378_water
O	4.343204	-2.673624	-0.487465
O	3.546803	-2.724588	1.599087
C	-3.102867	0.404613	-0.573589
C	-2.001723	1.462752	-0.487986
C	-2.462386	2.859526	-0.081508
C	-3.476491	3.481371	-1.034219
C	-3.766197	4.959357	-0.766534
C	-2.532683	-0.932676	-1.085073
C	-3.846357	0.238173	0.747017
C	-4.655443	5.536163	-1.862096
C	-4.400903	5.179239	0.602639
C	-1.479141	-1.510000	-0.202807
C	-0.200003	-1.651826	-0.568429
C	0.872955	-2.151664	0.284666
C	0.511925	-2.609489	1.661133
C	2.115151	-2.160892	-0.248397
C	3.354818	-2.549324	0.416258
C	5.635825	-3.011295	0.006868
C	6.261454	-1.898862	0.711539
C	6.790535	-0.981113	1.276908
H	-3.831065	0.721093	-1.327537
H	-1.243198	1.126905	0.226403
H	-1.496274	1.524634	-1.458245
H	-2.865419	2.831929	0.934405
H	-1.581376	3.507902	-0.033649
H	-4.421108	2.926825	-0.995250
H	-3.104849	3.375492	-2.059743
H	-2.810270	5.496710	-0.788518
H	-2.131412	-0.789935	-2.091699
H	-3.358404	-1.647230	-1.167139
H	-3.165709	0.030827	1.575445
H	-4.404830	1.138667	1.005369
H	-4.564880	-0.582048	0.695037
H	-4.838080	6.601410	-1.709407
H	-5.626744	5.035731	-1.882420
H	-4.203444	5.417031	-2.848564
H	-3.750499	4.859516	1.417561
H	-4.628567	6.234189	0.766427
H	-5.337835	4.623077	0.690760
H	-1.793043	-1.805170	0.793951
H	0.090746	-1.345656	-1.569576
H	1.333279	-3.078377	2.188443
H	-0.310951	-3.324301	1.612323
H	0.160858	-1.767448	2.261267
H	2.228224	-1.843771	-1.278803
H	6.224344	-3.269345	-0.873231
H	5.596568	-3.894738	0.647575
H	7.263032	-0.165326	1.776813

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	1.345018
O1	C18	1.424520
O2	C17	1.211057
C3	C4	1.529544
C3	C8	1.541125
C3	H21	1.094929
C3	C9	1.524624
C4	H23	1.095769
C4	H22	1.094763
C4	C5	1.525914
C5	H24	1.093287
C5	C6	1.524060
C5	H25	1.094925
C6	H27	1.095914
C6	C7	1.529715
C6	H26	1.096057
C7	H28	1.096826
C7	C11	1.525069
C7	C10	1.524375
C8	H29	1.093018
C8	H30	1.095051
C8	C12	1.490519
C9	H31	1.092047
C9	H32	1.090655
C9	H33	1.091668
C10	H36	1.091611
C10	H34	1.091523
C10	H35	1.092827
C11	H37	1.090571
C11	H38	1.091594
C11	H39	1.093125
C12	C13	1.337904
C12	H40	1.085903
C13	H41	1.086541
C13	C14	1.459057
C14	C16	1.351774
C14	C15	1.494860
C15	H42	1.082836
C15	H43	1.091084
C15	H44	1.091990
C16	C17	1.459253
C16	H45	1.084015
C18	C19	1.457903
C18	H46	1.089733
C18	H47	1.092025
C19	C20	1.200763
C20	H48	1.067083

Solvation input


CPCM Dielectric	-0.02674161Eh
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	-853.23283928	Eh
Nuclear Repulsion	1438.08702795	Eh
Electronic Energy	-2291.31986723	Eh
One Electron Energy	-4010.70511463	Eh
Two Electron Energy	1719.38524740	Eh
Potential Energy	-1702.39448779	Eh
Kinetic Energy	849.16164851	Eh
Virial Ratio	2.00479436
Dispersion correction	-0.019418295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.82622	42.67951	-1.14672
y	29.70838	-29.50339	0.20499
z	-3.24144	2.35843	-0.88301
μ [Debye]			3.71545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23283928	Eh
Final Single Point Energy	-853.25225758
CPCM Dielectric	-0.02674161	Eh
Nuclear Repulsion	1438.08702795	Eh
Dispersion correction	-0.019418295	Eh

Report data

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