Kinoprene_CONF225_octanol

Title:	Kinoprene_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350225
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_CONF225_octanol
O	3.905766	-2.669757	1.447201
O	3.742375	-1.679333	-0.547451
C	-3.721375	0.072905	0.312936
C	-2.937832	1.260471	0.882274
C	-3.239313	2.602125	0.213674
C	-2.618968	2.725452	-1.175064
C	-2.993724	3.993601	-1.944653
C	-3.037796	-1.264290	0.637872
C	-5.157743	0.062996	0.822161
C	-2.543697	5.261157	-1.226275
C	-2.412552	3.947398	-3.353867
C	-1.706593	-1.398272	-0.019159
C	-0.562838	-1.653876	0.624647
C	0.757202	-1.736857	0.005046
C	0.849906	-1.516182	-1.470949
C	1.795981	-2.010186	0.824230
C	3.209788	-2.083454	0.459298
C	5.314209	-2.780907	1.275833
C	5.988242	-1.501825	1.455997
C	6.554172	-0.457768	1.631060
H	-3.751479	0.159847	-0.779651
H	-3.144813	1.327345	1.955954
H	-1.862041	1.073571	0.799895
H	-4.321701	2.759121	0.149356
H	-2.859977	3.402546	0.854262
H	-2.907721	1.860105	-1.780852
H	-1.526859	2.673961	-1.083474
H	-4.086928	4.023091	-2.031558
H	-3.684710	-2.075444	0.283625
H	-2.944155	-1.387176	1.721391
H	-5.742656	-0.731187	0.353878
H	-5.189737	-0.096286	1.902930
H	-5.668379	1.005185	0.615621
H	-2.782092	6.151808	-1.811502
H	-1.462410	5.256377	-1.063229
H	-3.022664	5.380284	-0.253397
H	-1.320052	3.916638	-3.328671
H	-2.752761	3.065050	-3.900318
H	-2.701149	4.824753	-3.936372
H	-1.702411	-1.255468	-1.096504
H	-0.592969	-1.789471	1.702353
H	0.580002	-0.487119	-1.717800
H	0.141645	-2.161177	-1.992933
H	1.837609	-1.708352	-1.872549
H	1.582249	-2.198210	1.870355
H	5.564854	-3.211181	0.303825
H	5.644810	-3.483095	2.041327
H	7.053758	0.473050	1.781620

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	1.423177
O1	C17	1.343164
O2	C17	1.208514
C3	C8	1.536540
C3	H21	1.096454
C3	C9	1.523995
C3	C4	1.532448
C4	H23	1.095009
C4	C5	1.529036
C4	H22	1.095492
C5	H25	1.093125
C5	H24	1.095604
C5	C6	1.525985
C6	C7	1.530004
C6	H26	1.095072
C6	H27	1.097152
C7	H28	1.097049
C7	C11	1.525051
C7	C10	1.524890
C8	H30	1.094478
C8	H29	1.096339
C8	C12	1.490551
C9	H32	1.092912
C9	H31	1.091851
C9	H33	1.091388
C10	H34	1.092054
C10	H36	1.090913
C10	H35	1.093521
C11	H38	1.092195
C11	H39	1.091949
C11	H37	1.093223
C12	C13	1.337159
C12	H40	1.086776
C13	C14	1.460581
C13	H41	1.086620
C14	C16	1.350864
C14	C15	1.495277
C15	H42	1.092133
C15	H44	1.083406
C15	H43	1.090926
C16	H45	1.084164
C16	C17	1.461983
C18	H47	1.090113
C18	H46	1.092135
C18	C19	1.456994
C19	C20	1.200408
C20	H48	1.067088

Solvation input


CPCM Dielectric	-0.02225712Eh
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	-853.24613971	Eh
Nuclear Repulsion	1453.00023241	Eh
Electronic Energy	-2306.24637212	Eh
One Electron Energy	-4040.47132441	Eh
Two Electron Energy	1734.22495228	Eh
Potential Energy	-1702.39356539	Eh
Kinetic Energy	849.14742568	Eh
Virial Ratio	2.00482686
Dispersion correction	-0.019131974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.20091	37.87468	-1.32622
y	25.07689	-25.32347	-0.24659
z	-9.99079	10.36587	0.37508
μ [Debye]			3.55884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24613971	Eh
Final Single Point Energy	-853.26527168
CPCM Dielectric	-0.02225712	Eh
Nuclear Repulsion	1453.00023241	Eh
Dispersion correction	-0.019131974	Eh

Report data

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