Kinoprene_CONF131_octanol

Title:	Kinoprene_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350269
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_CONF131_octanol
O	3.618522	-0.216373	0.369218
O	3.255173	-2.258526	-0.457410
C	-4.346290	-0.519036	0.063501
C	-3.664506	0.439336	-0.917695
C	-2.997010	1.663964	-0.300598
C	-2.196918	2.450844	-1.332930
C	-1.468663	3.683300	-0.793263
C	-3.374214	-1.095101	1.108822
C	-5.536697	0.120008	0.768803
C	-0.395980	3.315565	0.227565
C	-0.853405	4.477318	-1.940639
C	-2.131085	-1.660907	0.512727
C	-0.908666	-1.177409	0.759671
C	0.340184	-1.666691	0.184955
C	0.272870	-2.855809	-0.717955
C	1.458050	-0.976576	0.501363
C	2.826437	-1.260549	0.073385
C	5.000383	-0.337151	0.052661
C	5.695060	-1.232617	0.968684
C	6.273032	-1.952665	1.736361
H	-4.723204	-1.359931	-0.530133
H	-2.912183	-0.117246	-1.487113
H	-4.406158	0.766978	-1.654245
H	-3.748758	2.318690	0.152326
H	-2.336478	1.353024	0.512498
H	-2.870994	2.762437	-2.138873
H	-1.460035	1.784580	-1.798576
H	-2.206993	4.324924	-0.296682
H	-3.898602	-1.885471	1.657132
H	-3.116145	-0.328694	1.844573
H	-6.253367	0.525323	0.051651
H	-6.067859	-0.607319	1.386421
H	-5.228433	0.936732	1.424799
H	0.337041	2.628365	-0.204601
H	-0.810873	2.836533	1.115633
H	0.146491	4.200566	0.566703
H	-0.350094	5.377420	-1.581644
H	-0.112029	3.880885	-2.479061
H	-1.609713	4.791436	-2.662944
H	-2.261222	-2.496280	-0.170089
H	-0.817579	-0.335562	1.440746
H	1.234880	-3.140989	-1.126243
H	-0.403033	-2.654422	-1.551209
H	-0.136746	-3.714673	-0.182651
H	1.351524	-0.103925	1.135963
H	5.407397	0.670255	0.140622
H	5.146121	-0.662140	-0.979993
H	6.792735	-2.594546	2.412066

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	1.422791
O1	C17	1.343585
O2	C17	1.208932
C3	C4	1.531683
C3	H21	1.096161
C3	C9	1.524105
C3	C8	1.539311
C4	H22	1.095450
C4	H23	1.095401
C4	C5	1.525147
C5	H25	1.092754
C5	H24	1.094957
C5	C6	1.524807
C6	C7	1.529884
C6	H27	1.097147
C6	H26	1.095907
C7	C11	1.524952
C7	H28	1.096998
C7	C10	1.525768
C8	H29	1.095587
C8	H30	1.093302
C8	C12	1.490247
C9	H31	1.091881
C9	H32	1.092058
C9	H33	1.091969
C10	H36	1.092024
C10	H35	1.090996
C10	H34	1.093769
C11	H37	1.091963
C11	H38	1.093284
C11	H39	1.091969
C12	C13	1.337557
C12	H40	1.086748
C13	C14	1.459220
C13	H41	1.086677
C14	C16	1.351295
C14	C15	1.494583
C15	H42	1.083277
C15	H43	1.091656
C15	H44	1.091780
C16	C17	1.461605
C16	H45	1.084244
C18	H47	1.092351
C18	H46	1.090075
C18	C19	1.457235
C19	C20	1.200770
C20	H48	1.067089

Solvation input


CPCM Dielectric	-0.02217438Eh
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	-853.24608978	Eh
Nuclear Repulsion	1506.44717622	Eh
Electronic Energy	-2359.69326601	Eh
One Electron Energy	-4147.35226673	Eh
Two Electron Energy	1787.65900072	Eh
Potential Energy	-1702.39681093	Eh
Kinetic Energy	849.15072115	Eh
Virial Ratio	2.00482290
Dispersion correction	-0.020788462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24063	31.92177	-1.31886
y	18.24808	-17.61766	0.63042
z	-5.17268	5.31253	0.13984
μ [Debye]			3.73253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24608978	Eh
Final Single Point Energy	-853.26687825
CPCM Dielectric	-0.02217438	Eh
Nuclear Repulsion	1506.44717622	Eh
Dispersion correction	-0.020788462	Eh

Report data

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