Kinoprene_CONF128_water

Title:	Kinoprene_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350053
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_water
O	3.369185	-1.369603	1.379652
O	2.994954	-1.300834	-0.822095
C	-4.360927	-0.078616	0.108113
C	-3.527827	1.140845	0.527663
C	-2.451422	1.577895	-0.462896
C	-1.610288	2.729503	0.081894
C	-0.345855	3.068722	-0.715876
C	-3.699283	-1.410286	0.513756
C	-5.756732	-0.017084	0.719010
C	0.702384	1.961827	-0.635946
C	-0.652711	3.420748	-2.167079
C	-2.370813	-1.629257	-0.116998
C	-1.212030	-1.678043	0.549947
C	0.101498	-1.731697	-0.079921
C	0.157238	-1.942508	-1.559636
C	1.171195	-1.538016	0.724539
C	2.560258	-1.404388	0.304741
C	4.762743	-1.204543	1.138567
C	5.089265	0.142962	0.689627
C	5.375034	1.257354	0.344405
H	-4.467570	-0.070713	-0.983244
H	-4.199865	1.989971	0.691665
H	-3.067384	0.937480	1.501953
H	-1.805775	0.734169	-0.711745
H	-2.932616	1.874553	-1.399823
H	-1.312502	2.494179	1.109789
H	-2.237573	3.624869	0.151297
H	0.086905	3.959034	-0.245987
H	-4.367685	-2.225402	0.216091
H	-3.612338	-1.448034	1.603713
H	-6.355950	-0.885680	0.439936
H	-5.706368	0.011819	1.810115
H	-6.292704	0.874800	0.390884
H	1.638484	2.273919	-1.103274
H	0.375428	1.055072	-1.148482
H	0.924813	1.695655	0.399536
H	-1.025922	2.557222	-2.721584
H	-1.405327	4.208932	-2.238247
H	0.241921	3.773593	-2.683533
H	-2.374266	-1.701839	-1.200737
H	-1.225217	-1.581893	1.631905
H	1.145564	-2.203451	-1.917798
H	-0.161152	-1.036777	-2.081566
H	-0.529749	-2.734967	-1.855435
H	0.995915	-1.428771	1.788416
H	5.131331	-1.943809	0.424199
H	5.247456	-1.402454	2.094185
H	5.625034	2.246642	0.031789

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	1.423858
O1	C17	1.345736
O2	C17	1.212206
C3	C8	1.541319
C3	H21	1.096583
C3	C9	1.524878
C3	C4	1.535305
C4	H23	1.096634
C4	H22	1.095238
C4	C5	1.526718
C5	H24	1.091173
C5	C6	1.526599
C5	H25	1.094251
C6	H27	1.095438
C6	H26	1.095729
C6	C7	1.533068
C7	C11	1.524491
C7	C10	1.526568
C7	H28	1.095779
C8	H30	1.094071
C8	C12	1.486819
C8	H29	1.095345
C9	H32	1.092649
C9	H31	1.091514
C9	H33	1.091050
C10	H36	1.092037
C10	H34	1.091824
C10	H35	1.091695
C11	H39	1.091600
C11	H38	1.092122
C11	H37	1.091989
C12	H40	1.086172
C12	C13	1.337899
C13	H41	1.086302
C13	C14	1.457727
C14	C15	1.495695
C14	C16	1.352376
C15	H42	1.083125
C15	H44	1.089697
C15	H43	1.092763
C16	C17	1.457252
C16	H45	1.083740
C18	C19	1.457372
C18	H47	1.089643
C18	H46	1.092105
C19	C20	1.201129
C20	H48	1.067202

Solvation input


CPCM Dielectric	-0.02761520Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23048611	Eh
Nuclear Repulsion	1557.28108813	Eh
Electronic Energy	-2410.51157424	Eh
One Electron Energy	-4249.44216590	Eh
Two Electron Energy	1838.93059166	Eh
Potential Energy	-1702.38812677	Eh
Kinetic Energy	849.15764066	Eh
Virial Ratio	2.00479634
Dispersion correction	-0.023292422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.33107	27.99230	-1.33876
y	14.15948	-14.28392	-0.12444
z	-5.85789	6.39597	0.53809
μ [Debye]			3.68106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23048611	Eh
Final Single Point Energy	-853.25377853
CPCM Dielectric	-0.0276152	Eh
Nuclear Repulsion	1557.28108813	Eh
Dispersion correction	-0.023292422	Eh

Report data

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