Kinoprene_CONF189_water

Title:	Kinoprene_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350022
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_CONF189_water
O	3.734710	-1.602094	1.320994
O	3.307029	-2.422593	-0.713458
C	-4.136846	-0.368423	-0.438868
C	-3.315469	0.745095	-1.095724
C	-2.811940	1.837061	-0.158634
C	-1.982937	2.883822	-0.894528
C	-1.400556	3.983900	-0.005677
C	-3.340478	-1.152697	0.616405
C	-5.436074	0.149436	0.166769
C	-0.418040	4.841570	-0.794792
C	-2.486529	4.858683	0.611607
C	-2.074312	-1.722495	0.078878
C	-0.860051	-1.464907	0.577994
C	0.397011	-1.983909	0.048440
C	0.326663	-2.901353	-1.129490
C	1.527624	-1.598731	0.681973
C	2.900941	-1.935885	0.319161
C	5.125550	-1.830704	1.117694
C	5.709276	-0.852831	0.208725
C	6.203631	-0.035259	-0.519155
H	-4.401277	-1.075201	-1.233782
H	-2.458001	0.299012	-1.611029
H	-3.926112	1.204045	-1.880396
H	-3.659662	2.314645	0.339717
H	-2.199145	1.397803	0.635844
H	-2.590758	3.346973	-1.681412
H	-1.160030	2.375796	-1.409769
H	-0.846884	3.500855	0.808596
H	-3.972311	-1.975052	0.970556
H	-3.133089	-0.523889	1.486294
H	-6.060430	-0.672965	0.520603
H	-5.253956	0.807171	1.018727
H	-6.017011	0.712000	-0.566408
H	0.391018	4.240369	-1.214126
H	0.035105	5.611029	-0.166855
H	-0.916935	5.347762	-1.625186
H	-3.166848	4.291712	1.248232
H	-2.052634	5.648994	1.227144
H	-3.085713	5.339943	-0.165871
H	-2.179990	-2.374244	-0.784151
H	-0.780288	-0.804271	1.437058
H	1.288130	-3.306707	-1.418864
H	-0.095132	-2.379970	-1.990710
H	-0.341323	-3.735618	-0.911255
H	1.426920	-0.968293	1.557915
H	5.314560	-2.845064	0.760753
H	5.582435	-1.738393	2.102506
H	6.645441	0.688139	-1.167605

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	1.424089
O1	C17	1.345458
O2	C17	1.211649
C3	C4	1.531680
C3	H21	1.096060
C3	C9	1.524128
C3	C8	1.537169
C4	H22	1.095345
C4	C5	1.524490
C4	H23	1.095094
C5	C6	1.524629
C5	H24	1.093194
C5	H25	1.095290
C6	H27	1.095783
C6	C7	1.529508
C6	H26	1.096878
C7	C11	1.524999
C7	H28	1.096780
C7	C10	1.524348
C8	C12	1.488886
C8	H29	1.095857
C8	H30	1.093214
C9	H32	1.091611
C9	H31	1.091495
C9	H33	1.091565
C10	H35	1.091656
C10	H34	1.091723
C10	H36	1.093015
C11	H38	1.091669
C11	H37	1.090679
C11	H39	1.093208
C12	H40	1.086629
C12	C13	1.337871
C13	H41	1.086643
C13	C14	1.459450
C14	C16	1.352040
C14	C15	1.494714
C15	H42	1.082806
C15	H43	1.091536
C15	H44	1.090793
C16	H45	1.083913
C16	C17	1.459899
C18	H47	1.089550
C18	H46	1.091814
C18	C19	1.457119
C19	C20	1.201091
C20	H48	1.067234

Solvation input


CPCM Dielectric	-0.02668280Eh
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	-853.23394800	Eh
Nuclear Repulsion	1476.27346872	Eh
Electronic Energy	-2329.50741672	Eh
One Electron Energy	-4087.11974453	Eh
Two Electron Energy	1757.61232781	Eh
Potential Energy	-1702.38608388	Eh
Kinetic Energy	849.15213588	Eh
Virial Ratio	2.00480693
Dispersion correction	-0.019499573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.35643	34.02518	-1.33125
y	22.94811	-22.85544	0.09267
z	-3.34736	4.01695	0.66959
μ [Debye]			3.79500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.233948	Eh
Final Single Point Energy	-853.25344757
CPCM Dielectric	-0.0266828	Eh
Nuclear Repulsion	1476.27346872	Eh
Dispersion correction	-0.019499573	Eh

Report data

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