Kinoprene_CONF210_octanol

Title:	Kinoprene_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350230
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_CONF210_octanol
O	4.093945	-1.294935	1.696735
O	3.915916	-1.615755	-0.504371
C	-3.695284	-0.102278	0.128130
C	-3.105197	1.082929	0.898923
C	-3.435767	2.455807	0.315960
C	-2.701430	2.738217	-0.991060
C	-2.847000	4.166385	-1.518079
C	-2.923023	-1.398267	0.426877
C	-5.173880	-0.285644	0.448641
C	-1.958149	4.369750	-2.740425
C	-4.294199	4.514432	-1.848565
C	-1.551123	-1.386123	-0.154653
C	-0.419155	-1.428594	0.556391
C	0.930104	-1.406993	-0.002722
C	1.063733	-1.315613	-1.489222
C	1.953545	-1.450569	0.878414
C	3.382611	-1.462677	0.569738
C	5.511983	-1.306999	1.577818
C	6.031077	-2.647706	1.338587
C	6.469735	-3.751365	1.161681
H	-3.604215	0.089799	-0.947300
H	-3.457008	1.028107	1.935175
H	-2.015540	0.990062	0.949293
H	-4.516513	2.554046	0.177114
H	-3.158266	3.222192	1.047176
H	-3.035858	2.043253	-1.769678
H	-1.635981	2.529122	-0.840663
H	-2.503266	4.851657	-0.733244
H	-3.475146	-2.239517	-0.006877
H	-2.883491	-1.567649	1.507258
H	-5.622987	-1.069107	-0.164873
H	-5.315922	-0.563225	1.496242
H	-5.742355	0.629442	0.273192
H	-2.260590	3.714318	-3.561343
H	-0.911843	4.152237	-2.515269
H	-2.007615	5.397181	-3.106761
H	-4.704590	3.821612	-2.588403
H	-4.941289	4.479176	-0.970856
H	-4.372908	5.521064	-2.264526
H	-1.506732	-1.319786	-1.238288
H	-0.487682	-1.489282	1.639214
H	2.090038	-1.227197	-1.823367
H	0.509525	-0.451942	-1.860987
H	0.628435	-2.196780	-1.964773
H	1.713231	-1.475564	1.935300
H	5.885754	-0.930575	2.530061
H	5.851402	-0.621998	0.797382
H	6.863302	-4.728113	0.988203

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	1.423067
O1	C17	1.343226
O2	C17	1.208949
C3	C9	1.524007
C3	H21	1.096238
C3	C8	1.537929
C3	C4	1.532005
C4	H23	1.094767
C4	H22	1.095716
C4	C5	1.527716
C5	C6	1.525552
C5	H25	1.095002
C5	H24	1.094048
C6	H26	1.095930
C6	C7	1.529249
C6	H27	1.096139
C7	C11	1.524711
C7	H28	1.097140
C7	C10	1.524973
C8	H29	1.095757
C8	H30	1.094293
C8	C12	1.490112
C9	H32	1.093021
C9	H31	1.091747
C9	H33	1.091480
C10	H36	1.091908
C10	H35	1.092137
C10	H34	1.093146
C11	H39	1.092029
C11	H37	1.093518
C11	H38	1.091028
C12	H40	1.086571
C12	C13	1.337437
C13	C14	1.460676
C13	H41	1.086685
C14	C16	1.351196
C14	C15	1.495289
C15	H43	1.091459
C15	H42	1.082946
C15	H44	1.091828
C16	H45	1.084151
C16	C17	1.462073
C18	H47	1.092480
C18	H46	1.090031
C18	C19	1.457459
C19	C20	1.200741
C20	H48	1.067252

Solvation input


CPCM Dielectric	-0.02207911Eh
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	-853.24627109	Eh
Nuclear Repulsion	1454.34249392	Eh
Electronic Energy	-2307.58876501	Eh
One Electron Energy	-4043.09322857	Eh
Two Electron Energy	1735.50446356	Eh
Potential Energy	-1702.39598836	Eh
Kinetic Energy	849.14971727	Eh
Virial Ratio	2.00482430
Dispersion correction	-0.019227771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.92799	40.68015	-1.24784
y	23.98205	-23.56050	0.42155
z	-10.62420	11.07802	0.45383
μ [Debye]			3.54102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24627109	Eh
Final Single Point Energy	-853.26549886
CPCM Dielectric	-0.02207911	Eh
Nuclear Repulsion	1454.34249392	Eh
Dispersion correction	-0.019227771	Eh

Report data

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