Kinoprene_CONF674_octanol

Title:	Kinoprene_CONF674_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350109
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_CONF674_octanol
O	3.524978	-0.262437	-0.257937
O	3.326798	-2.215342	0.806332
C	-3.601077	-0.261652	-1.004666
C	-3.345262	0.976282	-0.136420
C	-2.932437	2.212262	-0.925694
C	-2.698663	3.449968	-0.062479
C	-1.645947	3.308700	1.041274
C	-3.498911	-1.542795	-0.178138
C	-4.961072	-0.190518	-1.690565
C	-0.296408	2.850941	0.499923
C	-1.500290	4.625768	1.795515
C	-2.141602	-1.927227	0.316444
C	-0.981376	-1.366229	-0.042480
C	0.338319	-1.770355	0.433673
C	0.413961	-2.888339	1.422817
C	1.389672	-1.072699	-0.051255
C	2.806327	-1.284129	0.237458
C	4.936890	-0.316434	-0.091077
C	5.560353	-1.291284	-0.976928
C	6.090071	-2.071142	-1.720964
H	-2.838039	-0.297891	-1.791661
H	-4.248550	1.193876	0.446630
H	-2.568090	0.748684	0.597111
H	-2.027394	1.984306	-1.498636
H	-3.698182	2.452758	-1.669420
H	-3.647850	3.746999	0.397294
H	-2.408441	4.281909	-0.714767
H	-1.992870	2.556463	1.758561
H	-3.885662	-2.392350	-0.755595
H	-4.169960	-1.473090	0.686924
H	-5.069883	0.722541	-2.278129
H	-5.110115	-1.031862	-2.370246
H	-5.773127	-0.208742	-0.959302
H	-0.342305	1.852485	0.060571
H	0.453652	2.814999	1.292829
H	0.074385	3.532760	-0.270499
H	-1.127680	5.417898	1.140532
H	-2.455160	4.961170	2.206101
H	-0.800608	4.533956	2.628781
H	-2.136305	-2.755216	1.019110
H	-0.984002	-0.541817	-0.748325
H	1.420885	-3.089501	1.767741
H	0.015465	-3.807425	0.988342
H	-0.203594	-2.659131	2.293058
H	1.182650	-0.255374	-0.732872
H	5.208382	-0.519856	0.947339
H	5.295580	0.684168	-0.333252
H	6.556836	-2.768596	-2.380323

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	1.422763
O1	C17	1.343775
O2	C17	1.208994
C3	C4	1.533549
C3	C9	1.524829
C3	H21	1.096769
C3	C8	1.528042
C4	C5	1.523491
C4	H22	1.096916
C4	H23	1.092641
C5	C6	1.526993
C5	H25	1.094227
C5	H24	1.095139
C6	H26	1.095707
C6	H27	1.096282
C6	C7	1.531809
C7	H28	1.095772
C7	C11	1.524718
C7	C10	1.524421
C8	H29	1.097623
C8	H30	1.097040
C8	C12	1.494887
C9	H33	1.092937
C9	H31	1.091214
C9	H32	1.091806
C10	H35	1.092054
C10	H34	1.091811
C10	H36	1.093579
C11	H37	1.093303
C11	H38	1.092178
C11	H39	1.091932
C12	H40	1.085971
C12	C13	1.337785
C13	C14	1.460012
C13	H41	1.085301
C14	C16	1.351748
C14	C15	1.494662
C15	H42	1.083206
C15	H44	1.091435
C15	H43	1.091919
C16	H45	1.084196
C16	C17	1.461153
C18	H46	1.092427
C18	H47	1.090189
C18	C19	1.457316
C19	C20	1.200987
C20	H48	1.067270

Solvation input


CPCM Dielectric	-0.02249741Eh
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	-853.24422760	Eh
Nuclear Repulsion	1509.17986245	Eh
Electronic Energy	-2362.42409005	Eh
One Electron Energy	-4152.78689429	Eh
Two Electron Energy	1790.36280424	Eh
Potential Energy	-1702.38588751	Eh
Kinetic Energy	849.14165991	Eh
Virial Ratio	2.00483143
Dispersion correction	-0.020901739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.11008	31.76869	-1.34139
y	18.66754	-18.17052	0.49702
z	1.92409	-2.05489	-0.13080
μ [Debye]			3.65123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2442276	Eh
Final Single Point Energy	-853.26512934
CPCM Dielectric	-0.02249741	Eh
Nuclear Repulsion	1509.17986245	Eh
Dispersion correction	-0.020901739	Eh

Report data

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