Kinoprene_CONF128_octanol

Title:	Kinoprene_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350272
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_CONF128_octanol
O	3.387578	-1.402654	1.371799
O	3.013752	-1.351153	-0.827917
C	-4.362344	-0.076362	0.104800
C	-3.545053	1.154376	0.523196
C	-2.458607	1.590279	-0.456528
C	-1.642565	2.764916	0.077189
C	-0.370837	3.103092	-0.709849
C	-3.687394	-1.401682	0.510627
C	-5.759443	-0.028016	0.715127
C	0.686670	2.008088	-0.595813
C	-0.661199	3.427991	-2.171048
C	-2.357421	-1.621538	-0.119449
C	-1.198807	-1.674699	0.547147
C	0.116142	-1.745133	-0.080616
C	0.170784	-1.969238	-1.558645
C	1.187769	-1.556027	0.721078
C	2.580518	-1.438178	0.298090
C	4.779664	-1.235914	1.129681
C	5.102352	0.114036	0.685064
C	5.385822	1.226348	0.332500
H	-4.470461	-0.069586	-0.986762
H	-4.227509	1.998992	0.668179
H	-3.097931	0.966039	1.506799
H	-1.796233	0.751698	-0.675738
H	-2.927691	1.860741	-1.407736
H	-1.356566	2.555856	1.114222
H	-2.282784	3.653169	0.119081
H	0.047462	4.005754	-0.249734
H	-4.351077	-2.222324	0.215951
H	-3.600503	-1.439179	1.600848
H	-6.350747	-0.903700	0.439875
H	-5.711970	0.006729	1.806511
H	-6.306157	0.856156	0.382680
H	1.628004	2.320639	-1.052841
H	0.378984	1.088405	-1.097756
H	0.896668	1.761011	0.447164
H	-1.012228	2.551054	-2.719465
H	-1.424395	4.203774	-2.267016
H	0.235339	3.787247	-2.680435
H	-2.360865	-1.700854	-1.202930
H	-1.212279	-1.572550	1.628821
H	1.163690	-2.211567	-1.917665
H	-0.168235	-1.076961	-2.090817
H	-0.499767	-2.780544	-1.843090
H	1.015522	-1.435677	1.784671
H	5.149759	-1.971886	0.412021
H	5.265419	-1.436274	2.084839
H	5.637940	2.208520	-0.000419

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	1.422788
O1	C17	1.343674
O2	C17	1.209610
C3	C8	1.541663
C3	H21	1.096924
C3	C9	1.525360
C3	C4	1.535492
C4	H23	1.096751
C4	H22	1.095510
C4	C5	1.526511
C5	H24	1.090876
C5	C6	1.526614
C5	H25	1.094526
C6	H27	1.095732
C6	H26	1.095874
C6	C7	1.533324
C7	C11	1.524786
C7	C10	1.526551
C7	H28	1.096120
C8	H30	1.094321
C8	H29	1.095793
C8	C12	1.488006
C9	H32	1.092968
C9	H31	1.091891
C9	H33	1.091411
C10	H36	1.092221
C10	H34	1.092095
C10	H35	1.091986
C11	H39	1.091934
C11	H38	1.092482
C11	H37	1.092246
C12	H40	1.086386
C12	C13	1.337745
C13	H41	1.086570
C13	C14	1.458814
C14	C15	1.495921
C14	C16	1.351613
C15	H42	1.083273
C15	H44	1.090305
C15	H43	1.092840
C16	C17	1.460328
C16	H45	1.084151
C18	C19	1.457456
C18	H47	1.090151
C18	H46	1.092548
C19	C20	1.200789
C20	H48	1.067268

Solvation input


CPCM Dielectric	-0.02270298Eh
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	-853.24286614	Eh
Nuclear Repulsion	1553.80988275	Eh
Electronic Energy	-2407.05274889	Eh
One Electron Energy	-4242.41512196	Eh
Two Electron Energy	1835.36237307	Eh
Potential Energy	-1702.39109326	Eh
Kinetic Energy	849.14822712	Eh
Virial Ratio	2.00482205
Dispersion correction	-0.023074101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.48657	28.27377	-1.21281
y	14.40127	-14.49745	-0.09618
z	-5.80303	6.29494	0.49191
μ [Debye]			3.33560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24286614	Eh
Final Single Point Energy	-853.26594024
CPCM Dielectric	-0.02270298	Eh
Nuclear Repulsion	1553.80988275	Eh
Dispersion correction	-0.023074101	Eh

Report data

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