Kinoprene_CONF433_water

Title:	Kinoprene_CONF433_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349943
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_CONF433_water
O	4.500807	-2.104006	1.687804
O	3.886778	-3.482665	0.040115
C	-2.956152	0.304005	-0.138653
C	-3.973898	1.428589	-0.357760
C	-3.620590	2.768763	0.278789
C	-4.734581	3.807619	0.170078
C	-5.183909	4.168615	-1.247843
C	-1.584538	0.665972	-0.731046
C	-2.837781	-0.096242	1.327747
C	-6.293337	5.212463	-1.188919
C	-4.029094	4.666135	-2.108760
C	-0.655372	-0.497525	-0.781873
C	0.505511	-0.560165	-0.120105
C	1.444731	-1.677059	-0.156360
C	1.087653	-2.861328	-0.996024
C	2.566263	-1.544754	0.587220
C	3.671415	-2.490910	0.701403
C	5.648338	-2.909685	1.934323
C	6.674541	-2.724397	0.916549
C	7.543653	-2.554413	0.104760
H	-3.329404	-0.566713	-0.690120
H	-4.110060	1.561392	-1.435754
H	-4.943615	1.096288	0.029275
H	-3.396455	2.626522	1.339766
H	-2.703802	3.165373	-0.166444
H	-4.409246	4.725265	0.673485
H	-5.605033	3.450037	0.731086
H	-5.598000	3.271653	-1.721879
H	-1.129647	1.479683	-0.160164
H	-1.735714	1.036806	-1.751455
H	-2.386874	0.694254	1.931027
H	-3.817856	-0.318982	1.753711
H	-2.219602	-0.986879	1.450338
H	-6.671746	5.452448	-2.184371
H	-5.933589	6.142035	-0.740426
H	-7.138397	4.864690	-0.591263
H	-3.554996	5.543293	-1.660299
H	-3.255675	3.908187	-2.244321
H	-4.376595	4.953706	-3.102931
H	-0.977230	-1.332773	-1.397735
H	0.798194	0.287525	0.493225
H	0.092131	-3.220976	-0.732915
H	1.781914	-3.686159	-0.895122
H	1.049008	-2.577857	-2.049543
H	2.677117	-0.642294	1.176885
H	5.382230	-3.964999	2.022707
H	6.027632	-2.584926	2.903062
H	8.310489	-2.406493	-0.622665

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	1.423628
O1	C17	1.345575
O2	C17	1.211306
C3	H21	1.096167
C3	C4	1.532483
C3	C9	1.524644
C3	C8	1.537295
C4	H23	1.095706
C4	H22	1.094645
C4	C5	1.525152
C5	H24	1.093682
C5	H25	1.093633
C5	C6	1.527094
C6	H27	1.095574
C6	C7	1.530593
C6	H26	1.096055
C7	C10	1.524441
C7	C11	1.523910
C7	H28	1.095775
C8	H29	1.093141
C8	H30	1.096178
C8	C12	1.489852
C9	H33	1.091058
C9	H31	1.091855
C9	H32	1.091607
C10	H35	1.093009
C10	H36	1.091909
C10	H34	1.091655
C11	H37	1.093294
C11	H38	1.091347
C11	H39	1.091710
C12	H40	1.086516
C12	C13	1.337726
C13	C14	1.459761
C13	H41	1.086469
C14	C16	1.352128
C14	C15	1.495003
C15	H43	1.082832
C15	H44	1.091674
C15	H42	1.090705
C16	H45	1.083710
C16	C17	1.459318
C18	H47	1.089857
C18	C19	1.457151
C18	H46	1.091931
C19	C20	1.201354
C20	H48	1.067270

Solvation input


CPCM Dielectric	-0.02670918Eh
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	-853.23289402	Eh
Nuclear Repulsion	1419.47855615	Eh
Electronic Energy	-2272.71145017	Eh
One Electron Energy	-3973.34630933	Eh
Two Electron Energy	1700.63485916	Eh
Potential Energy	-1702.38229759	Eh
Kinetic Energy	849.14940357	Eh
Virial Ratio	2.00480892
Dispersion correction	-0.019250455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.05907	46.82735	-1.23171
y	29.51433	-28.67904	0.83530
z	-6.97766	7.22204	0.24438
μ [Debye]			3.83345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23289402	Eh
Final Single Point Energy	-853.25214447
CPCM Dielectric	-0.02670918	Eh
Nuclear Repulsion	1419.47855615	Eh
Dispersion correction	-0.019250455	Eh

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