Kinoprene_CONF104_octanol

Title:	Kinoprene_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350290
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_CONF104_octanol
O	3.661735	-1.907006	1.252719
O	3.343609	-1.229192	-0.851976
C	-4.019521	0.101216	0.252379
C	-3.240787	1.188336	1.001490
C	-3.378164	2.594531	0.420282
C	-2.806920	2.765552	-0.988839
C	-1.348425	2.340037	-1.174058
C	-3.403260	-1.289915	0.489469
C	-5.491219	0.105418	0.646843
C	-0.923362	2.521640	-2.627084
C	-0.404656	3.090392	-0.242083
C	-2.081969	-1.420448	-0.185925
C	-0.909665	-1.537393	0.446691
C	0.399333	-1.548156	-0.200168
C	0.438581	-1.474870	-1.692950
C	1.476488	-1.614388	0.612427
C	2.881928	-1.557902	0.215916
C	5.070123	-1.846840	1.060258
C	5.559547	-0.474363	1.058305
C	5.973023	0.652643	1.080806
H	-3.960630	0.298210	-0.824325
H	-3.575081	1.198034	2.044847
H	-2.179710	0.927382	1.040058
H	-4.431732	2.891530	0.405600
H	-2.888965	3.299202	1.098900
H	-2.902894	3.819538	-1.275003
H	-3.424705	2.212759	-1.704203
H	-1.268131	1.271555	-0.942961
H	-4.084335	-2.047528	0.087043
H	-3.311365	-1.479416	1.563231
H	-6.067718	-0.605503	0.051648
H	-5.616486	-0.164809	1.698383
H	-5.943284	1.089009	0.505388
H	-1.562690	1.952955	-3.305933
H	0.104005	2.188019	-2.788489
H	-0.976455	3.571265	-2.928425
H	-0.626203	2.905156	0.810253
H	0.632104	2.790003	-0.408086
H	-0.463909	4.170064	-0.405209
H	-2.108018	-1.363510	-1.270586
H	-0.906609	-1.587127	1.532062
H	-0.210743	-2.238220	-2.123903
H	1.431999	-1.607535	-2.103976
H	0.058245	-0.509248	-2.034788
H	1.303993	-1.709726	1.678489
H	5.370620	-2.360777	0.144521
H	5.501662	-2.391923	1.899844
H	6.337372	1.655271	1.097117

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	1.422750
O1	C17	1.343478
O2	C17	1.208964
C3	C4	1.532783
C3	C8	1.539881
C3	H21	1.096160
C3	C9	1.523652
C4	C5	1.527763
C4	H22	1.095646
C4	H23	1.093375
C5	C6	1.530095
C5	H25	1.093800
C5	H24	1.094728
C6	H26	1.096352
C6	H27	1.094981
C6	C7	1.530548
C7	C10	1.524776
C7	H28	1.096133
C7	C11	1.523913
C8	H30	1.094221
C8	C12	1.489633
C8	H29	1.095348
C9	H33	1.091707
C9	H32	1.092909
C9	H31	1.091795
C10	H35	1.092171
C10	H34	1.092236
C10	H36	1.093315
C11	H39	1.093532
C11	H37	1.091241
C11	H38	1.092091
C12	H40	1.086467
C12	C13	1.337227
C13	C14	1.460143
C13	H41	1.086514
C14	C16	1.350911
C14	C15	1.495095
C15	H44	1.092673
C15	H43	1.083246
C15	H42	1.090892
C16	H45	1.084127
C16	C17	1.461394
C18	H47	1.090067
C18	H46	1.092247
C18	C19	1.457132
C19	C20	1.200671
C20	H48	1.066902

Solvation input


CPCM Dielectric	-0.02207533Eh
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	-853.24446295	Eh
Nuclear Repulsion	1533.51833320	Eh
Electronic Energy	-2386.76279615	Eh
One Electron Energy	-4201.49161048	Eh
Two Electron Energy	1814.72881433	Eh
Potential Energy	-1702.39375558	Eh
Kinetic Energy	849.14929263	Eh
Virial Ratio	2.00482267
Dispersion correction	-0.022493440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.59235	32.36733	-1.22501
y	17.06947	-17.36300	-0.29353
z	-6.24246	6.71208	0.46962
μ [Debye]			3.41714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24446295	Eh
Final Single Point Energy	-853.26695639
CPCM Dielectric	-0.02207533	Eh
Nuclear Repulsion	1533.5183332	Eh
Dispersion correction	-0.022493440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License