Kinoprene_CONF287_octanol

Title:	Kinoprene_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350205
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_CONF287_octanol
O	3.851072	-2.831147	1.129971
O	3.891240	-1.038925	-0.199784
C	-3.561026	0.102731	1.055761
C	-3.464831	1.452739	0.342301
C	-4.180015	1.519049	-1.001943
C	-4.210420	2.917680	-1.614126
C	-2.847859	3.541760	-1.926604
C	-2.994628	-1.067410	0.225313
C	-2.892902	0.173070	2.423533
C	-2.025299	2.678496	-2.876263
C	-3.032519	4.941336	-2.502800
C	-1.587104	-0.850035	-0.216156
C	-0.526883	-1.479322	0.302310
C	0.862645	-1.240233	-0.079577
C	1.123266	-0.240226	-1.160737
C	1.804208	-1.946773	0.583690
C	3.254672	-1.852693	0.428066
C	5.273873	-2.850122	1.139447
C	5.828440	-1.782608	1.962190
C	6.297644	-0.922506	2.656355
H	-4.623176	-0.118762	1.212439
H	-3.889018	2.217504	1.002762
H	-2.409355	1.721338	0.223855
H	-3.727565	0.817856	-1.709299
H	-5.212575	1.178378	-0.870177
H	-4.756107	3.586348	-0.938877
H	-4.796132	2.883541	-2.540223
H	-2.287096	3.642894	-0.990488
H	-3.623150	-1.217642	-0.657271
H	-3.065021	-1.983615	0.817526
H	-1.830955	0.415674	2.343544
H	-3.355434	0.941770	3.045878
H	-2.974425	-0.774593	2.959947
H	-2.561206	2.501442	-3.812900
H	-1.784015	1.703528	-2.448511
H	-1.077938	3.160545	-3.126678
H	-3.591942	5.585856	-1.821304
H	-2.072693	5.425030	-2.695463
H	-3.579417	4.910744	-3.448975
H	-1.440452	-0.113140	-1.000258
H	-0.688779	-2.214641	1.085971
H	0.537256	-0.484228	-2.048232
H	2.165290	-0.182869	-1.450257
H	0.807766	0.755019	-0.839815
H	1.470108	-2.663709	1.325042
H	5.680459	-2.800961	0.126827
H	5.548266	-3.818868	1.557298
H	6.708049	-0.152779	3.271165

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	1.422959
O1	C17	1.343777
O2	C17	1.208980
C3	H21	1.096253
C3	C9	1.523856
C3	C4	1.529967
C3	C8	1.542621
C4	H23	1.095538
C4	C5	1.524099
C4	H22	1.095905
C5	H25	1.095262
C5	H24	1.093954
C5	C6	1.527043
C6	C7	1.530912
C6	H26	1.095834
C6	H27	1.096303
C7	C10	1.524363
C7	H28	1.095900
C7	C11	1.524767
C8	H30	1.093208
C8	H29	1.093876
C8	C12	1.491064
C9	H32	1.091856
C9	H33	1.091994
C9	H31	1.092239
C10	H36	1.092049
C10	H35	1.091674
C10	H34	1.093542
C11	H38	1.091945
C11	H39	1.093289
C11	H37	1.092152
C12	H40	1.085973
C12	C13	1.337489
C13	H41	1.086752
C13	C14	1.460750
C14	C16	1.351171
C14	C15	1.495608
C15	H42	1.091143
C15	H43	1.083017
C15	H44	1.092265
C16	C17	1.461819
C16	H45	1.084077
C18	C19	1.457408
C18	H47	1.090119
C18	H46	1.092304
C19	C20	1.200747
C20	H48	1.067194

Solvation input


CPCM Dielectric	-0.02229085Eh
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	-853.24573106	Eh
Nuclear Repulsion	1478.09736795	Eh
Electronic Energy	-2331.34309901	Eh
One Electron Energy	-4090.48699547	Eh
Two Electron Energy	1759.14389646	Eh
Potential Energy	-1702.39011373	Eh
Kinetic Energy	849.14438267	Eh
Virial Ratio	2.00482998
Dispersion correction	-0.020786822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.86247	36.50888	-1.35359
y	23.28781	-23.60372	-0.31591
z	-10.73012	10.89544	0.16533
μ [Debye]			3.55791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24573106	Eh
Final Single Point Energy	-853.26651789
CPCM Dielectric	-0.02229085	Eh
Nuclear Repulsion	1478.09736795	Eh
Dispersion correction	-0.020786822	Eh

Report data

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