Kinoprene_CONF16_octanol

Title:	Kinoprene_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350254
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_CONF16_octanol
O	3.712235	-0.638806	1.202916
O	3.357433	-1.543347	-0.807369
C	-4.366289	-0.428300	0.236382
C	-3.932097	1.038027	0.351554
C	-2.879640	1.505202	-0.649255
C	-2.560082	2.988983	-0.506518
C	-1.475899	3.505935	-1.455453
C	-3.351546	-1.417001	0.837105
C	-5.715128	-0.629162	0.920747
C	-1.385420	5.026364	-1.379904
C	-0.114438	2.880413	-1.167846
C	-2.053547	-1.510723	0.113346
C	-0.853543	-1.345158	0.680230
C	0.425014	-1.422259	-0.018776
C	0.402657	-1.777309	-1.471040
C	1.530233	-1.141703	0.707139
C	2.916591	-1.149741	0.247474
C	5.105156	-0.569769	0.922499
C	5.747539	-1.876455	0.983285
C	6.301327	-2.940011	1.055108
H	-4.487571	-0.671016	-0.826787
H	-4.819772	1.668461	0.228125
H	-3.576982	1.224665	1.372279
H	-1.967427	0.920886	-0.528338
H	-3.235837	1.308064	-1.666724
H	-2.254112	3.199065	0.525915
H	-3.478307	3.564466	-0.670212
H	-1.764847	3.236563	-2.478956
H	-3.810555	-2.412989	0.818803
H	-3.182610	-1.172952	1.890629
H	-6.482809	0.007636	0.477810
H	-6.057744	-1.662606	0.840193
H	-5.658747	-0.383196	1.984210
H	-2.336717	5.498492	-1.634432
H	-0.631720	5.418632	-2.065911
H	-1.115041	5.356222	-0.373294
H	-0.118819	1.795936	-1.286888
H	0.650363	3.271777	-1.841876
H	0.207943	3.097282	-0.145743
H	-2.124749	-1.737043	-0.946963
H	-0.805089	-1.109445	1.739709
H	1.376229	-1.722656	-1.942376
H	-0.272476	-1.112662	-2.012487
H	0.018454	-2.790559	-1.605936
H	1.395331	-0.867925	1.747339
H	5.523301	0.081524	1.690204
H	5.293909	-0.099814	-0.045506
H	6.782033	-3.891431	1.104078

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	1.422543
O1	C17	1.344237
O2	C17	1.209116
C3	C4	1.533591
C3	H21	1.097246
C3	C8	1.538864
C3	C9	1.525801
C4	C5	1.525627
C4	H22	1.095741
C4	H23	1.096731
C5	C6	1.524499
C5	H25	1.095894
C5	H24	1.090036
C6	H27	1.095953
C6	H26	1.097119
C6	C7	1.530742
C7	H28	1.097092
C7	C10	1.524991
C7	C11	1.525638
C8	H29	1.096821
C8	H30	1.094537
C8	C12	1.489098
C9	H33	1.092992
C9	H32	1.091733
C9	H31	1.091347
C10	H36	1.093241
C10	H34	1.092088
C10	H35	1.092036
C11	H38	1.091972
C11	H39	1.093461
C11	H37	1.091000
C12	H40	1.086529
C12	C13	1.337452
C13	C14	1.459199
C13	H41	1.086464
C14	C15	1.495203
C14	C16	1.351730
C15	H43	1.091203
C15	H44	1.092009
C15	H42	1.083045
C16	C17	1.460597
C16	H45	1.084052
C18	H47	1.092483
C18	H46	1.090137
C18	C19	1.457319
C19	C20	1.201246
C20	H48	1.067088

Solvation input


CPCM Dielectric	-0.02222212Eh
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	-853.24539375	Eh
Nuclear Repulsion	1495.35232585	Eh
Electronic Energy	-2348.59771959	Eh
One Electron Energy	-4125.19247461	Eh
Two Electron Energy	1776.59475502	Eh
Potential Energy	-1702.39083382	Eh
Kinetic Energy	849.14544008	Eh
Virial Ratio	2.00482833
Dispersion correction	-0.020397097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.61295	33.27190	-1.34106
y	19.30516	-18.93350	0.37167
z	-5.82176	6.20361	0.38185
μ [Debye]			3.66793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24539375	Eh
Final Single Point Energy	-853.26579084
CPCM Dielectric	-0.02222212	Eh
Nuclear Repulsion	1495.35232585	Eh
Dispersion correction	-0.020397097	Eh

Report data

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