Kinoprene_CONF42_octanol

Title:	Kinoprene_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350166
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_CONF42_octanol
O	3.359651	-0.207011	1.066577
O	3.158292	-1.387512	-0.816626
C	-4.423635	-0.334230	0.281957
C	-3.668733	0.972025	0.563274
C	-2.812900	1.475876	-0.597459
C	-1.789231	2.513533	-0.157444
C	-0.967165	3.132416	-1.288746
C	-3.587884	-1.570329	0.671954
C	-5.749995	-0.376620	1.031615
C	-0.073522	4.243604	-0.749934
C	-0.131285	2.091758	-2.026609
C	-2.272291	-1.659916	-0.020656
C	-1.093573	-1.447326	0.574956
C	0.201561	-1.451551	-0.098603
C	0.235223	-1.867608	-1.534069
C	1.262928	-1.029111	0.623769
C	2.650839	-0.922689	0.177176
C	4.742961	-0.017045	0.794222
C	5.520276	-1.226398	1.030756
C	6.176585	-2.209401	1.243909
H	-4.640092	-0.390643	-0.791708
H	-4.382986	1.757010	0.831114
H	-3.042149	0.834064	1.452616
H	-2.302052	0.636748	-1.073115
H	-3.466914	1.902345	-1.366109
H	-1.104928	2.052312	0.566265
H	-2.304260	3.314803	0.384910
H	-1.664816	3.579200	-2.007876
H	-4.171019	-2.467331	0.438450
H	-3.438043	-1.560243	1.755957
H	-6.287568	-1.309794	0.850617
H	-5.595758	-0.289665	2.110210
H	-6.402313	0.443435	0.726478
H	-0.655188	5.018062	-0.245284
H	0.491743	4.727095	-1.549326
H	0.649143	3.853227	-0.028402
H	-0.747370	1.329836	-2.506370
H	0.473025	2.554532	-2.809789
H	0.554518	1.582204	-1.343193
H	-2.308727	-1.881578	-1.083403
H	-1.080233	-1.211888	1.635610
H	-0.197399	-2.862501	-1.652410
H	1.232791	-1.881484	-1.955254
H	-0.374422	-1.187466	-2.133012
H	1.085299	-0.707668	1.643857
H	5.067675	0.769299	1.475737
H	4.902613	0.344187	-0.224191
H	6.756469	-3.083363	1.439966

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	1.422607
O1	C17	1.343742
O2	C17	1.208806
C3	C8	1.542245
C3	H21	1.096719
C3	C9	1.524144
C3	C4	1.534705
C4	H23	1.096617
C4	H22	1.094576
C4	C5	1.527618
C5	C6	1.522578
C5	H24	1.091490
C5	H25	1.095643
C6	H27	1.096101
C6	H26	1.097611
C6	C7	1.529265
C7	H28	1.097033
C7	C10	1.524354
C7	C11	1.525158
C8	H30	1.094357
C8	H29	1.095072
C8	C12	1.489469
C9	H33	1.091383
C9	H32	1.093031
C9	H31	1.092043
C10	H34	1.092150
C10	H35	1.091932
C10	H36	1.093274
C11	H37	1.090989
C11	H38	1.092118
C11	H39	1.094088
C12	H40	1.086229
C12	C13	1.337656
C13	H41	1.086552
C13	C14	1.459819
C14	C16	1.351583
C14	C15	1.494924
C15	H43	1.082927
C15	H44	1.092242
C15	H42	1.091320
C16	H45	1.084185
C16	C17	1.461871
C18	H46	1.090064
C18	H47	1.092311
C18	C19	1.456949
C19	C20	1.201029
C20	H48	1.067011

Solvation input


CPCM Dielectric	-0.02219061Eh
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	-853.24401701	Eh
Nuclear Repulsion	1536.65077172	Eh
Electronic Energy	-2389.89478874	Eh
One Electron Energy	-4207.79351193	Eh
Two Electron Energy	1817.89872319	Eh
Potential Energy	-1702.39616702	Eh
Kinetic Energy	849.15215000	Eh
Virial Ratio	2.00481877
Dispersion correction	-0.022298092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.97554	29.58391	-1.39163
y	15.40376	-14.93555	0.46820
z	-5.56791	5.88186	0.31395
μ [Debye]			3.81643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24401701	Eh
Final Single Point Energy	-853.26631511
CPCM Dielectric	-0.02219061	Eh
Nuclear Repulsion	1536.65077172	Eh
Dispersion correction	-0.022298092	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License