Kinoprene_CONF53_octanol

Title:	Kinoprene_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350134
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_CONF53_octanol
O	3.583203	-1.527072	1.345643
O	3.181315	-1.664209	-0.846189
C	-4.346788	-0.152021	0.092463
C	-3.602854	1.188744	-0.000855
C	-2.768362	1.373013	-1.264748
C	-2.156196	2.764562	-1.405887
C	-1.157975	3.174226	-0.320378
C	-3.504489	-1.262111	0.744429
C	-5.644879	0.006422	0.877629
C	0.011922	2.202876	-0.223277
C	-0.657560	4.591396	-0.578316
C	-2.218926	-1.556370	0.053450
C	-1.018416	-1.465740	0.636988
C	0.264078	-1.696313	-0.019797
C	0.248211	-2.112057	-1.455763
C	1.371579	-1.493829	0.727890
C	2.760610	-1.579150	0.284015
C	4.981829	-1.563747	1.086708
C	5.465593	-0.316722	0.507850
C	5.881358	0.713520	0.052308
H	-4.605162	-0.476328	-0.923085
H	-4.337814	2.000781	0.031672
H	-2.982469	1.317201	0.893369
H	-1.982930	0.615225	-1.321643
H	-3.411931	1.194299	-2.132427
H	-2.964780	3.503866	-1.437270
H	-1.654460	2.829429	-2.378540
H	-1.675575	3.177027	0.645767
H	-4.107420	-2.177632	0.753687
H	-3.313575	-1.001200	1.790116
H	-6.314401	0.720023	0.394289
H	-6.181835	-0.940202	0.967148
H	-5.451611	0.371942	1.889350
H	0.740427	2.533325	0.520187
H	0.536252	2.116394	-1.179192
H	-0.307865	1.200852	0.066315
H	0.022386	4.925678	0.208017
H	-0.117344	4.653461	-1.526846
H	-1.481618	5.306785	-0.623592
H	-2.297440	-1.858763	-0.986976
H	-0.970676	-1.157908	1.677968
H	-0.439674	-2.945851	-1.600682
H	1.221417	-2.410214	-1.826568
H	-0.112944	-1.292074	-2.081179
H	1.238167	-1.225639	1.769866
H	5.245963	-2.407742	0.445345
H	5.451496	-1.728919	2.056553
H	6.246054	1.625862	-0.363669

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	1.344033
O1	C18	1.422866
O2	C17	1.208962
C3	C8	1.538450
C3	H21	1.096937
C3	C9	1.525329
C3	C4	1.536163
C4	H23	1.095908
C4	H22	1.095732
C4	C5	1.525699
C5	C6	1.526786
C5	H25	1.094982
C5	H24	1.092878
C6	H27	1.096358
C6	H26	1.096067
C6	C7	1.530555
C7	H28	1.096063
C7	C10	1.523683
C7	C11	1.524899
C8	H30	1.094525
C8	H29	1.096262
C8	C12	1.488863
C9	H31	1.091377
C9	H33	1.092949
C9	H32	1.091986
C10	H35	1.093698
C10	H34	1.092087
C10	H36	1.090953
C11	H38	1.093341
C11	H37	1.091966
C11	H39	1.092201
C12	C13	1.337892
C12	H40	1.086321
C13	H41	1.086591
C13	C14	1.459219
C14	C15	1.495023
C14	C16	1.351515
C15	H44	1.092680
C15	H42	1.090596
C15	H43	1.083293
C16	C17	1.460723
C16	H45	1.084176
C18	H47	1.090169
C18	H46	1.092447
C18	C19	1.457455
C19	C20	1.200740
C20	H48	1.066962

Solvation input


CPCM Dielectric	-0.02232947Eh
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	-853.24432709	Eh
Nuclear Repulsion	1528.83065028	Eh
Electronic Energy	-2382.07497737	Eh
One Electron Energy	-4192.29879416	Eh
Two Electron Energy	1810.22381679	Eh
Potential Energy	-1702.39374438	Eh
Kinetic Energy	849.14941729	Eh
Virial Ratio	2.00482237
Dispersion correction	-0.022085956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88113	30.57807	-1.30306
y	17.14823	-17.26349	-0.11526
z	-4.11648	4.69230	0.57582
μ [Debye]			3.63293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24432709	Eh
Final Single Point Energy	-853.26641305
CPCM Dielectric	-0.02232947	Eh
Nuclear Repulsion	1528.83065028	Eh
Dispersion correction	-0.022085956	Eh

Report data

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