Kinoprene_CONF41_octanol

Title:	Kinoprene_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350167
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_CONF41_octanol
O	3.180364	-1.281228	1.163314
O	2.759265	-1.103851	-1.023499
C	-4.392032	0.038913	0.182364
C	-3.370612	1.078681	0.665017
C	-2.327677	1.492357	-0.378250
C	-1.018904	1.962119	0.247765
C	0.135577	2.147867	-0.736629
C	-3.876546	-1.402491	0.392224
C	-5.724926	0.198007	0.904231
C	-0.149652	3.238255	-1.763094
C	1.433406	2.436578	0.008900
C	-2.565152	-1.653331	-0.265606
C	-1.399314	-1.726139	0.386712
C	-0.089682	-1.728655	-0.255402
C	-0.034523	-1.915685	-1.738492
C	0.978330	-1.495499	0.539659
C	2.355235	-1.281658	0.102897
C	4.560204	-1.036154	0.917427
C	4.819319	0.361959	0.598918
C	5.034667	1.518733	0.359371
H	-4.566376	0.188361	-0.889909
H	-3.898276	1.974578	1.006294
H	-2.867684	0.683301	1.555335
H	-2.108848	0.657180	-1.048313
H	-2.753022	2.273578	-1.015159
H	-0.712717	1.222930	0.996566
H	-1.181285	2.896539	0.799302
H	0.267421	1.200382	-1.275072
H	-4.623999	-2.097775	-0.002967
H	-3.798469	-1.589422	1.467676
H	-5.602228	0.098382	1.985722
H	-6.162509	1.179565	0.713244
H	-6.450612	-0.552920	0.585197
H	-1.024817	3.011737	-2.374208
H	0.693069	3.369822	-2.445063
H	-0.329524	4.200073	-1.274718
H	1.662587	1.652826	0.734417
H	2.280138	2.508082	-0.676763
H	1.373319	3.380807	0.557103
H	-2.580529	-1.696528	-1.350775
H	-1.402494	-1.662592	1.471432
H	-0.719549	-2.705054	-2.047695
H	0.955862	-2.170625	-2.097789
H	-0.348679	-1.002231	-2.249469
H	0.812442	-1.412779	1.607875
H	4.946697	-1.685708	0.128820
H	5.071103	-1.303908	1.842560
H	5.222607	2.547721	0.148771

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	1.422842
O1	C17	1.343623
O2	C17	1.209803
C3	C9	1.524142
C3	H21	1.096586
C3	C8	1.545125
C3	C4	1.535373
C4	H23	1.096325
C4	H22	1.094317
C4	C5	1.532073
C5	H24	1.092882
C5	H25	1.094019
C5	C6	1.524945
C6	H27	1.097133
C6	H26	1.095835
C6	C7	1.528516
C7	H28	1.097739
C7	C10	1.524445
C7	C11	1.524312
C8	H30	1.094366
C8	H29	1.094661
C8	C12	1.488427
C9	H32	1.091518
C9	H31	1.092979
C9	H33	1.091922
C10	H36	1.093599
C10	H35	1.092049
C10	H34	1.091185
C11	H38	1.091880
C11	H37	1.092321
C11	H39	1.093483
C12	C13	1.337908
C12	H40	1.086137
C13	H41	1.086584
C13	C14	1.458579
C14	C15	1.495854
C14	C16	1.351715
C15	H44	1.092790
C15	H43	1.083952
C15	H42	1.089941
C16	H45	1.084180
C16	C17	1.460259
C18	C19	1.457158
C18	H46	1.092336
C18	H47	1.090221
C19	C20	1.200785
C20	H48	1.067001

Solvation input


CPCM Dielectric	-0.02253067Eh
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	-853.24220654	Eh
Nuclear Repulsion	1590.76107782	Eh
Electronic Energy	-2444.00328436	Eh
One Electron Energy	-4316.34328477	Eh
Two Electron Energy	1872.34000041	Eh
Potential Energy	-1702.39168043	Eh
Kinetic Energy	849.14947390	Eh
Virial Ratio	2.00481980
Dispersion correction	-0.025282189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.97128	24.75907	-1.21222
y	13.81669	-14.02768	-0.21098
z	-3.05388	3.52286	0.46898
μ [Debye]			3.34701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24220654	Eh
Final Single Point Energy	-853.26748873
CPCM Dielectric	-0.02253067	Eh
Nuclear Repulsion	1590.76107782	Eh
Dispersion correction	-0.025282189	Eh

Report data

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