Kinoprene_CONF751_octanol

Title:	Kinoprene_CONF751_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350093
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_CONF751_octanol
O	4.478346	-2.558311	1.581009
O	3.920255	-3.355825	-0.428955
C	-2.505788	0.663865	-0.336987
C	-3.540943	1.608975	0.276140
C	-3.691033	2.940528	-0.451602
C	-4.657482	3.880219	0.262225
C	-4.865243	5.248548	-0.396479
C	-2.266483	-0.526593	0.608898
C	-2.909867	0.197182	-1.730997
C	-3.581113	6.070906	-0.440501
C	-5.486081	5.138353	-1.785484
C	-1.174723	-1.430683	0.145145
C	0.045360	-1.454075	0.692438
C	1.168379	-2.261329	0.225225
C	0.932364	-3.182116	-0.928722
C	2.337646	-2.109360	0.883868
C	3.613448	-2.750030	0.571365
C	5.795988	-3.069534	1.413911
C	6.575567	-2.265171	0.481407
C	7.234929	-1.601283	-0.271438
H	-1.557735	1.209575	-0.418297
H	-4.511866	1.101260	0.320555
H	-3.257496	1.810411	1.315160
H	-2.705152	3.409300	-0.534590
H	-4.035146	2.768371	-1.474732
H	-4.305336	4.037441	1.287910
H	-5.630482	3.384566	0.353376
H	-5.577359	5.790251	0.236574
H	-3.198708	-1.095455	0.699190
H	-2.027724	-0.144334	1.604937
H	-3.068073	1.036671	-2.408711
H	-2.145929	-0.433467	-2.188755
H	-3.838265	-0.379377	-1.698150
H	-2.842821	5.639066	-1.119588
H	-3.117623	6.145646	0.545792
H	-3.777769	7.088005	-0.785766
H	-4.806232	4.670246	-2.500540
H	-6.405287	4.548521	-1.769976
H	-5.738299	6.124227	-2.181567
H	-1.398388	-2.071842	-0.701454
H	0.246735	-0.804532	1.540147
H	0.065947	-3.814921	-0.730211
H	1.776745	-3.825214	-1.144868
H	0.704602	-2.611072	-1.831242
H	2.358539	-1.437532	1.734504
H	5.781476	-4.114445	1.096035
H	6.250017	-3.033275	2.404266
H	7.814114	-0.998402	-0.934699

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	1.343200
O1	C18	1.423183
O2	C17	1.209032
C3	C8	1.539206
C3	C4	1.529936
C3	C9	1.524578
C3	H21	1.096912
C4	H23	1.095665
C4	H22	1.096558
C4	C5	1.524850
C5	C6	1.525317
C5	H25	1.093090
C5	H24	1.094804
C6	H26	1.095790
C6	C7	1.532769
C6	H27	1.095769
C7	H28	1.096042
C7	C10	1.525516
C7	C11	1.525424
C8	C12	1.491437
C8	H30	1.093262
C8	H29	1.095810
C9	H31	1.090444
C9	H33	1.093354
C9	H32	1.091266
C10	H36	1.091958
C10	H35	1.092329
C10	H34	1.092117
C11	H37	1.092073
C11	H39	1.091990
C11	H38	1.092283
C12	C13	1.337415
C12	H40	1.085284
C13	C14	1.459835
C13	H41	1.086770
C14	C16	1.350589
C14	C15	1.495040
C15	H43	1.083177
C15	H44	1.092021
C15	H42	1.091113
C16	H45	1.084145
C16	C17	1.461433
C18	C19	1.457500
C18	H46	1.092289
C18	H47	1.090073
C19	C20	1.200950
C20	H48	1.067163

Solvation input


CPCM Dielectric	-0.02219966Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24586037	Eh
Nuclear Repulsion	1405.55785294	Eh
Electronic Energy	-2258.80371331	Eh
One Electron Energy	-3945.54121527	Eh
Two Electron Energy	1686.73750196	Eh
Potential Energy	-1702.39901942	Eh
Kinetic Energy	849.15315904	Eh
Virial Ratio	2.00481974
Dispersion correction	-0.018394719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.91636	44.76295	-1.15341
y	31.72572	-31.17646	0.54926
z	-8.66368	9.23463	0.57094
μ [Debye]			3.55672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24586037	Eh
Final Single Point Energy	-853.26425509
CPCM Dielectric	-0.02219966	Eh
Nuclear Repulsion	1405.55785294	Eh
Dispersion correction	-0.018394719	Eh

Report data

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