Kinoprene_CONF181_octanol

Title:	Kinoprene_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350247
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_CONF181_octanol
O	3.971633	-0.618528	0.554408
O	3.452411	-2.523205	-0.491134
C	-4.131770	-0.513169	-0.027601
C	-3.531431	0.530704	-0.975143
C	-3.012655	1.803860	-0.315115
C	-2.412280	2.772499	-1.328361
C	-1.810311	4.042796	-0.724973
C	-3.118546	-1.031771	1.004256
C	-5.381529	-0.005498	0.683150
C	-1.050968	4.828988	-1.787990
C	-2.866714	4.923885	-0.066066
C	-1.885492	-1.596646	0.388329
C	-0.647939	-1.161434	0.649593
C	0.580998	-1.710221	0.084046
C	0.453878	-2.832523	-0.895094
C	1.739657	-1.145219	0.489504
C	3.096146	-1.536380	0.110368
C	5.352369	-0.855465	0.306034
C	5.898232	-1.875386	1.191975
C	6.357502	-2.696084	1.938400
H	-4.428838	-1.367115	-0.647937
H	-2.716225	0.068701	-1.542795
H	-4.291567	0.799157	-1.716875
H	-3.823499	2.291966	0.232456
H	-2.248869	1.556044	0.429484
H	-3.175058	3.054911	-2.064374
H	-1.631852	2.247299	-1.890746
H	-1.091113	3.739850	0.046195
H	-3.607291	-1.820429	1.588118
H	-2.857519	-0.241346	1.713220
H	-5.155466	0.806032	1.377501
H	-6.120205	0.367075	-0.029468
H	-5.856503	-0.801455	1.260406
H	-0.582592	5.722069	-1.368950
H	-1.717435	5.155584	-2.590676
H	-0.260359	4.227743	-2.241831
H	-3.622450	5.238279	-0.791136
H	-3.384764	4.414886	0.748248
H	-2.421272	5.828230	0.353828
H	-2.037426	-2.413942	-0.311803
H	-0.524943	-0.341452	1.352135
H	-0.205242	-2.540267	-1.714514
H	-0.003537	-3.702016	-0.418629
H	1.401285	-3.142773	-1.318739
H	1.681050	-0.309013	1.177038
H	5.848475	0.097544	0.491359
H	5.531438	-1.121901	-0.738044
H	6.762102	-3.427507	2.601772

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	1.422765
O1	C17	1.343913
O2	C17	1.209361
C3	C4	1.532290
C3	H21	1.096490
C3	C9	1.524728
C3	C8	1.536327
C4	H23	1.095463
C4	H22	1.095553
C4	C5	1.525022
C5	C6	1.524919
C5	H25	1.095084
C5	H24	1.093412
C6	C7	1.529738
C6	H26	1.096951
C6	H27	1.095983
C7	C11	1.525275
C7	H28	1.097143
C7	C10	1.524698
C8	C12	1.489588
C8	H29	1.096243
C8	H30	1.093406
C9	H33	1.091958
C9	H32	1.091915
C9	H31	1.091700
C10	H35	1.093228
C10	H34	1.092046
C10	H36	1.092030
C11	H38	1.091129
C11	H39	1.092048
C11	H37	1.093484
C12	H40	1.086849
C12	C13	1.337612
C13	C14	1.459896
C13	H41	1.086768
C14	C16	1.351338
C14	C15	1.494803
C15	H44	1.083194
C15	H42	1.091468
C15	H43	1.091909
C16	H45	1.084149
C16	C17	1.461784
C18	H46	1.090272
C18	H47	1.092315
C18	C19	1.457085
C19	C20	1.200677
C20	H48	1.067119

Solvation input


CPCM Dielectric	-0.02210248Eh
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	-853.24722328	Eh
Nuclear Repulsion	1467.76980817	Eh
Electronic Energy	-2321.01703145	Eh
One Electron Energy	-4069.95827947	Eh
Two Electron Energy	1748.94124802	Eh
Potential Energy	-1702.39266837	Eh
Kinetic Energy	849.14544509	Eh
Virial Ratio	2.00483048
Dispersion correction	-0.019415599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.05610	36.85505	-1.20105
y	23.05532	-22.43028	0.62504
z	-5.99029	6.20833	0.21804
μ [Debye]			3.48581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24722328	Eh
Final Single Point Energy	-853.26663888
CPCM Dielectric	-0.02210248	Eh
Nuclear Repulsion	1467.76980817	Eh
Dispersion correction	-0.019415599	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License