Kinoprene_CONF168_water

Title:	Kinoprene_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350030
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_CONF168_water
O	3.972669	-2.717339	1.566228
O	3.888780	-1.984038	-0.543218
C	-3.494920	0.165570	0.123472
C	-2.645296	1.279816	0.737148
C	-3.032833	2.700101	0.332773
C	-2.873167	2.966949	-1.160503
C	-2.972554	4.439199	-1.559691
C	-2.897587	-1.214743	0.441629
C	-4.939735	0.228023	0.602292
C	-2.649428	4.609634	-3.039806
C	-4.343460	5.026452	-1.242888
C	-1.555956	-1.415976	-0.173838
C	-0.442783	-1.695933	0.512778
C	0.888707	-1.852411	-0.064413
C	1.023185	-1.725353	-1.547744
C	1.896006	-2.104514	0.801271
C	3.315194	-2.246891	0.490916
C	5.380279	-2.894747	1.445967
C	6.094455	-1.624835	1.474515
C	6.698015	-0.587447	1.518462
H	-3.490863	0.276220	-0.967015
H	-2.691734	1.187612	1.828302
H	-1.595738	1.125106	0.466902
H	-4.055666	2.917759	0.651515
H	-2.394600	3.397422	0.885325
H	-3.620004	2.400290	-1.728119
H	-1.897115	2.583980	-1.480130
H	-2.222418	4.994267	-0.983269
H	-3.577348	-1.980253	0.051017
H	-2.846189	-1.358283	1.525166
H	-5.417600	1.171962	0.337181
H	-5.537181	-0.572076	0.161702
H	-4.996531	0.123522	1.688638
H	-2.668777	5.660113	-3.336006
H	-3.374102	4.079342	-3.662787
H	-1.659390	4.217469	-3.280471
H	-4.568453	4.999070	-0.175931
H	-4.409499	6.068700	-1.561046
H	-5.132149	4.474032	-1.760391
H	-1.515296	-1.304567	-1.253978
H	-0.509486	-1.794998	1.592639
H	2.019561	-1.944543	-1.910739
H	0.761217	-0.714631	-1.866517
H	0.324832	-2.400449	-2.044305
H	1.645079	-2.213264	1.850003
H	5.635374	-3.456268	0.544872
H	5.670875	-3.500946	2.303469
H	7.225375	0.339671	1.554182

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	1.423834
O1	C17	1.345322
O2	C17	1.211415
C3	C8	1.537301
C3	H21	1.096094
C3	C9	1.523371
C3	C4	1.529707
C4	C5	1.526733
C4	H22	1.096027
C4	H23	1.094779
C5	H24	1.093233
C5	H25	1.094948
C5	C6	1.525311
C6	C7	1.528643
C6	H26	1.095927
C6	H27	1.096131
C7	H28	1.096844
C7	C11	1.524668
C7	C10	1.524532
C8	H30	1.094211
C8	H29	1.095746
C8	C12	1.489721
C9	H33	1.092838
C9	H31	1.090715
C9	H32	1.091430
C10	H35	1.092917
C10	H34	1.091611
C10	H36	1.091736
C11	H37	1.090765
C11	H38	1.091726
C11	H39	1.093164
C12	C13	1.337524
C12	H40	1.086631
C13	H41	1.086445
C13	C14	1.459623
C14	C16	1.351893
C14	C15	1.494824
C15	H43	1.091697
C15	H42	1.082855
C15	H44	1.090882
C16	H45	1.083803
C16	C17	1.459687
C18	H46	1.091948
C18	H47	1.089602
C18	C19	1.457237
C19	C20	1.200995
C20	H48	1.067208

Solvation input


CPCM Dielectric	-0.02662385Eh
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	-853.23392152	Eh
Nuclear Repulsion	1444.09250978	Eh
Electronic Energy	-2297.32643130	Eh
One Electron Energy	-4022.69025793	Eh
Two Electron Energy	1725.36382663	Eh
Potential Energy	-1702.39029215	Eh
Kinetic Energy	849.15637063	Eh
Virial Ratio	2.00480188
Dispersion correction	-0.019099660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.17932	40.79607	-1.38326
y	26.69283	-26.81418	-0.12134
z	-10.09314	10.51881	0.42567
μ [Debye]			3.69158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23392152	Eh
Final Single Point Energy	-853.25302118
CPCM Dielectric	-0.02662385	Eh
Nuclear Repulsion	1444.09250978	Eh
Dispersion correction	-0.019099660	Eh

Report data

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