Kinoprene_CONF39_octanol

Title:	Kinoprene_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350169
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_CONF39_octanol
O	3.500734	-0.300223	1.096043
O	3.216400	-1.595760	-0.698642
C	-4.401605	-0.353069	0.292263
C	-3.753123	1.028887	0.453999
C	-2.841961	1.458528	-0.692277
C	-2.090196	2.746558	-0.381174
C	-1.109528	3.203078	-1.463111
C	-3.511279	-1.481872	0.846659
C	-5.756322	-0.401269	0.990149
C	-0.585750	4.599841	-1.146652
C	0.052595	2.228623	-1.629562
C	-2.200293	-1.615939	0.154916
C	-1.012990	-1.367896	0.718641
C	0.273493	-1.442987	0.032796
C	0.276780	-1.902293	-1.390248
C	1.361748	-1.054399	0.733635
C	2.746607	-1.039577	0.266666
C	4.881710	-0.172884	0.778534
C	5.629828	-1.392694	1.050252
C	6.270855	-2.378665	1.292338
H	-4.565459	-0.541195	-0.775941
H	-4.539628	1.782962	0.564549
H	-3.193099	1.051244	1.396694
H	-2.131518	0.662592	-0.921159
H	-3.443546	1.595486	-1.597652
H	-1.539707	2.623471	0.559945
H	-2.818594	3.545059	-0.199659
H	-1.651982	3.254152	-2.415286
H	-4.055455	-2.426979	0.740731
H	-3.359459	-1.320816	1.918392
H	-5.658031	-0.190400	2.058096
H	-6.441962	0.337958	0.572210
H	-6.227975	-1.381011	0.890223
H	-0.046431	4.613096	-0.195694
H	-1.398349	5.325625	-1.072159
H	0.101322	4.955783	-1.917149
H	-0.275986	1.233395	-1.933590
H	0.755161	2.577648	-2.389178
H	0.609497	2.120304	-0.694665
H	-2.250570	-1.916871	-0.887626
H	-0.983559	-1.059018	1.759879
H	1.243694	-1.811117	-1.870080
H	-0.443881	-1.327661	-1.974160
H	-0.032306	-2.947901	-1.451707
H	1.213004	-0.692316	1.744728
H	5.250649	0.633740	1.412405
H	5.022088	0.135697	-0.260027
H	6.841017	-3.255494	1.503559

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	1.422716
O1	C17	1.342840
O2	C17	1.209076
C3	H21	1.096950
C3	C8	1.540854
C3	C9	1.524673
C3	C4	1.535086
C4	H23	1.096723
C4	H22	1.095190
C4	C5	1.526026
C5	H24	1.091160
C5	C6	1.523469
C5	H25	1.095612
C6	H27	1.095954
C6	H26	1.097221
C6	C7	1.529937
C7	H28	1.097042
C7	C11	1.525712
C7	C10	1.524938
C8	H29	1.095708
C8	H30	1.094349
C8	C12	1.488344
C9	H31	1.092995
C9	H33	1.091941
C9	H32	1.091436
C10	H36	1.091984
C10	H34	1.093326
C10	H35	1.092075
C11	H39	1.093575
C11	H38	1.091986
C11	H37	1.091273
C12	H40	1.086270
C12	C13	1.337535
C13	H41	1.086484
C13	C14	1.459815
C14	C16	1.351471
C14	C15	1.495335
C15	H42	1.083270
C15	H43	1.091104
C15	H44	1.092066
C16	H45	1.084222
C16	C17	1.461545
C18	H46	1.090207
C18	H47	1.092491
C18	C19	1.456519
C19	C20	1.200691
C20	H48	1.067018

Solvation input


CPCM Dielectric	-0.02258188Eh
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	-853.24469487	Eh
Nuclear Repulsion	1521.58690909	Eh
Electronic Energy	-2374.83160397	Eh
One Electron Energy	-4177.67716024	Eh
Two Electron Energy	1802.84555628	Eh
Potential Energy	-1702.39922530	Eh
Kinetic Energy	849.15453043	Eh
Virial Ratio	2.00481675
Dispersion correction	-0.021632019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.18733	30.83737	-1.34996
y	16.90651	-16.39533	0.51117
z	-6.21361	6.48679	0.27318
μ [Debye]			3.73420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24469487	Eh
Final Single Point Energy	-853.26632689
CPCM Dielectric	-0.02258188	Eh
Nuclear Repulsion	1521.58690909	Eh
Dispersion correction	-0.021632019	Eh

Report data

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