Kinoprene_CONF80_octanol

Title:	Kinoprene_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350089
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_CONF80_octanol
O	4.270310	-1.214999	1.202142
O	3.769685	-2.547229	-0.517329
C	-3.660088	-0.161106	0.184327
C	-2.885168	1.154823	0.106143
C	-3.529429	2.231650	-0.759918
C	-2.643089	3.465880	-0.890643
C	-3.149210	4.528637	-1.867323
C	-2.849668	-1.230918	0.936324
C	-5.020470	0.008700	0.850532
C	-4.483583	5.125665	-1.433715
C	-2.106913	5.627533	-2.040299
C	-1.579795	-1.601702	0.250013
C	-0.359725	-1.435534	0.772188
C	0.896519	-1.800512	0.122949
C	0.824127	-2.409289	-1.240912
C	2.031691	-1.540675	0.808046
C	3.400806	-1.841209	0.392212
C	5.655996	-1.408759	0.943695
C	6.110808	-2.732225	1.348847
C	6.500433	-3.811706	1.702612
H	-3.823307	-0.522999	-0.838824
H	-2.737010	1.541573	1.122104
H	-1.882872	0.954952	-0.286351
H	-3.726780	1.820882	-1.757063
H	-4.501786	2.513243	-0.347859
H	-1.645679	3.145522	-1.212198
H	-2.506298	3.923478	0.096881
H	-3.293825	4.045878	-2.841821
H	-3.468613	-2.130913	1.023984
H	-2.645519	-0.888116	1.955392
H	-5.661053	0.703669	0.306471
H	-5.554078	-0.942095	0.908280
H	-4.913946	0.388516	1.870117
H	-4.405699	5.581578	-0.442920
H	-5.278098	4.379093	-1.391129
H	-4.811881	5.903083	-2.126950
H	-1.925799	6.151374	-1.098000
H	-1.150750	5.223502	-2.379624
H	-2.426744	6.372008	-2.772310
H	-1.691222	-2.029046	-0.742791
H	-0.274814	-0.999722	1.764003
H	0.315061	-3.374411	-1.199151
H	1.795612	-2.562996	-1.694402
H	0.237136	-1.772600	-1.904746
H	1.942962	-1.053766	1.772635
H	6.169512	-0.647101	1.530628
H	5.893867	-1.229307	-0.107230
H	6.843093	-4.779428	1.994095

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	1.422836
O1	C17	1.343191
O2	C17	1.209050
C3	C4	1.529144
C3	C9	1.524238
C3	H21	1.097472
C3	C8	1.538434
C4	C5	1.524694
C4	H22	1.097134
C4	H23	1.094805
C5	C6	1.525127
C5	H25	1.092962
C5	H24	1.096347
C6	H27	1.096955
C6	C7	1.529547
C6	H26	1.095835
C7	C10	1.524798
C7	C11	1.524426
C7	H28	1.097094
C8	H30	1.094390
C8	H29	1.095796
C8	C12	1.490329
C9	H32	1.091826
C9	H31	1.090564
C9	H33	1.093234
C10	H34	1.093434
C10	H35	1.091072
C10	H36	1.092123
C11	H37	1.093224
C11	H39	1.091959
C11	H38	1.092076
C12	C13	1.337479
C12	H40	1.086600
C13	H41	1.086664
C13	C14	1.460435
C14	C15	1.495315
C14	C16	1.351106
C15	H42	1.091949
C15	H43	1.083080
C15	H44	1.091149
C16	H45	1.084152
C16	C17	1.462093
C18	H46	1.090097
C18	H47	1.092350
C18	C19	1.456902
C19	C20	1.200932
C20	H48	1.067176

Solvation input


CPCM Dielectric	-0.02216898Eh
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	-853.24808075	Eh
Nuclear Repulsion	1428.63046941	Eh
Electronic Energy	-2281.87855016	Eh
One Electron Energy	-3991.70475916	Eh
Two Electron Energy	1709.82620900	Eh
Potential Energy	-1702.39497680	Eh
Kinetic Energy	849.14689605	Eh
Virial Ratio	2.00482977
Dispersion correction	-0.018402231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.30580	41.10810	-1.19770
y	28.22108	-27.58205	0.63903
z	-8.65474	8.89935	0.24461
μ [Debye]			3.50610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24808075	Eh
Final Single Point Energy	-853.26648298
CPCM Dielectric	-0.02216898	Eh
Nuclear Repulsion	1428.63046941	Eh
Dispersion correction	-0.018402231	Eh

Report data

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