Kinoprene_CONF312_octanol

Title:	Kinoprene_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350192
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_CONF312_octanol
O	3.666318	-1.373718	-0.658158
O	2.984483	-2.116060	1.334984
C	-4.293914	-0.075780	-0.101635
C	-3.479958	1.053480	0.531474
C	-2.684480	1.913938	-0.442558
C	-1.895880	3.002828	0.277992
C	-0.930076	3.815038	-0.591280
C	-3.426811	-1.034224	-0.941722
C	-5.082085	-0.824609	0.967717
C	0.190128	2.954486	-1.168211
C	-1.647317	4.585238	-1.694202
C	-2.253786	-1.578526	-0.198205
C	-0.983981	-1.373879	-0.566569
C	0.199240	-1.818342	0.163767
C	-0.008031	-2.634657	1.398850
C	1.395048	-1.440286	-0.339269
C	2.714826	-1.696858	0.233388
C	5.021313	-1.523317	-0.250226
C	5.429629	-0.484430	0.686583
C	5.776550	0.381273	1.441966
H	-5.016243	0.371560	-0.794151
H	-4.163233	1.695770	1.097778
H	-2.793645	0.626573	1.272741
H	-1.997471	1.284303	-1.013002
H	-3.367388	2.359727	-1.173160
H	-1.320178	2.539434	1.087218
H	-2.597179	3.689186	0.765412
H	-0.463582	4.552008	0.072569
H	-3.083884	-0.532110	-1.849104
H	-4.061185	-1.865073	-1.270776
H	-4.427435	-1.277847	1.715652
H	-5.757978	-0.150883	1.498056
H	-5.689689	-1.621391	0.534110
H	0.947402	3.572018	-1.655733
H	-0.177900	2.249744	-1.917124
H	0.693146	2.374183	-0.391065
H	-2.086255	3.917249	-2.438576
H	-2.451928	5.205035	-1.292140
H	-0.958757	5.248024	-2.222573
H	-2.469585	-2.150095	0.699606
H	-0.794494	-0.797392	-1.468103
H	-0.472696	-2.028082	2.179416
H	0.909982	-3.047570	1.799492
H	-0.690114	-3.460992	1.194393
H	1.400590	-0.879296	-1.267032
H	5.609566	-1.447346	-1.164954
H	5.202602	-2.512782	0.176180
H	6.082900	1.151536	2.113941

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	1.343358
O1	C18	1.422955
O2	C17	1.209115
C3	C9	1.524950
C3	C8	1.541502
C3	H21	1.096107
C3	C4	1.529241
C4	H23	1.096700
C4	C5	1.523782
C4	H22	1.095491
C5	C6	1.525373
C5	H25	1.094929
C5	H24	1.092624
C6	H27	1.095667
C6	H26	1.095908
C6	C7	1.532350
C7	H28	1.096101
C7	C10	1.525862
C7	C11	1.524493
C8	H29	1.092273
C8	H30	1.095909
C8	C12	1.491667
C9	H31	1.092428
C9	H32	1.091786
C9	H33	1.091815
C10	H34	1.092011
C10	H35	1.092235
C10	H36	1.092582
C11	H39	1.092051
C11	H37	1.092231
C11	H38	1.092337
C12	C13	1.337900
C12	H40	1.085967
C13	C14	1.459777
C13	H41	1.086741
C14	C16	1.351269
C14	C15	1.494912
C15	H43	1.083402
C15	H42	1.092305
C15	H44	1.090811
C16	C17	1.461362
C16	H45	1.084198
C18	H46	1.090202
C18	H47	1.092579
C18	C19	1.457264
C19	C20	1.200166
C20	H48	1.067102

Solvation input


CPCM Dielectric	-0.02230408Eh
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	-853.24511306	Eh
Nuclear Repulsion	1513.13280354	Eh
Electronic Energy	-2366.37791660	Eh
One Electron Energy	-4160.82259728	Eh
Two Electron Energy	1794.44468069	Eh
Potential Energy	-1702.39622732	Eh
Kinetic Energy	849.15111426	Eh
Virial Ratio	2.00482128
Dispersion correction	-0.020990362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.84778	30.72455	-1.12323
y	17.63758	-17.44814	0.18944
z	-3.46919	2.72076	-0.74843
μ [Debye]			3.46440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24511306	Eh
Final Single Point Energy	-853.26610342
CPCM Dielectric	-0.02230408	Eh
Nuclear Repulsion	1513.13280354	Eh
Dispersion correction	-0.020990362	Eh

Report data

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