Kinoprene_CONF174_water

Title:	Kinoprene_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350028
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_CONF174_water
O	3.951441	-0.762960	0.035835
O	3.224614	-2.506083	1.230835
C	-4.116411	-0.266240	-0.463410
C	-3.562496	0.910417	0.339093
C	-2.906103	2.002868	-0.495979
C	-2.450961	3.182573	0.354473
C	-1.733281	4.293663	-0.412671
C	-3.029659	-0.992850	-1.276351
C	-4.875274	-1.227804	0.444393
C	-2.644149	4.965023	-1.434480
C	-1.171672	5.328595	0.555809
C	-1.917188	-1.530325	-0.442517
C	-0.637771	-1.164852	-0.581606
C	0.480780	-1.686573	0.197594
C	0.178258	-2.684621	1.268333
C	1.706319	-1.210416	-0.116826
C	2.985705	-1.591955	0.472492
C	5.275683	-0.998792	0.503314
C	5.879310	-2.165794	-0.126736
C	6.400538	-3.107562	-0.659232
H	-4.829282	0.132050	-1.194316
H	-4.385085	1.352685	0.911585
H	-2.847773	0.539128	1.082911
H	-2.041269	1.600995	-1.033781
H	-3.613440	2.335506	-1.262015
H	-1.782307	2.808117	1.137544
H	-3.314701	3.612728	0.875891
H	-0.891505	3.841914	-0.951466
H	-2.627632	-0.329799	-2.045386
H	-3.505200	-1.826646	-1.804513
H	-5.714809	-0.724724	0.927132
H	-5.276888	-2.073672	-0.116756
H	-4.240569	-1.628414	1.237466
H	-3.517250	5.405869	-0.946031
H	-3.006914	4.266815	-2.189656
H	-2.123248	5.767119	-1.960813
H	-1.972344	5.808396	1.124324
H	-0.485329	4.874556	1.273030
H	-0.625741	6.114410	0.030349
H	-2.188049	-2.262875	0.311716
H	-0.386515	-0.432517	-1.344011
H	-0.586401	-2.291970	1.940015
H	1.042503	-2.954555	1.862114
H	-0.230201	-3.596910	0.829544
H	1.769958	-0.458830	-0.895023
H	5.302152	-1.094892	1.590748
H	5.839950	-0.104869	0.238917
H	6.858165	-3.948886	-1.130078

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	1.423998
O1	C17	1.345566
O2	C17	1.211525
C3	C4	1.528187
C3	C8	1.539437
C3	H21	1.095921
C3	C9	1.524659
C4	C5	1.523695
C4	H22	1.095445
C4	H23	1.096335
C5	C6	1.523853
C5	H25	1.094434
C5	H24	1.094838
C6	H26	1.095680
C6	H27	1.096794
C6	C7	1.529083
C7	H28	1.096797
C7	C11	1.524612
C7	C10	1.524631
C8	H29	1.092098
C8	C12	1.490554
C8	H30	1.095587
C9	H32	1.091639
C9	H33	1.091927
C9	H31	1.091304
C10	H34	1.093267
C10	H36	1.091660
C10	H35	1.090589
C11	H38	1.091615
C11	H39	1.091629
C11	H37	1.092929
C12	H40	1.085754
C12	C13	1.337843
C13	H41	1.086603
C13	C14	1.459624
C14	C16	1.351862
C14	C15	1.494691
C15	H43	1.082756
C15	H42	1.090887
C15	H44	1.091625
C16	C17	1.459348
C16	H45	1.083754
C18	H47	1.089679
C18	H46	1.091993
C18	C19	1.457128
C19	C20	1.200899
C20	H48	1.067213

Solvation input


CPCM Dielectric	-0.02676669Eh
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	-853.23424604	Eh
Nuclear Repulsion	1467.13725483	Eh
Electronic Energy	-2320.37150087	Eh
One Electron Energy	-4068.71783631	Eh
Two Electron Energy	1748.34633543	Eh
Potential Energy	-1702.39320360	Eh
Kinetic Energy	849.15895755	Eh
Virial Ratio	2.00479921
Dispersion correction	-0.019350381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.97095	35.74241	-1.22854
y	23.40899	-22.68466	0.72432
z	-1.03139	0.50338	-0.52801
μ [Debye]			3.86551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23424604	Eh
Final Single Point Energy	-853.25359643
CPCM Dielectric	-0.02676669	Eh
Nuclear Repulsion	1467.13725483	Eh
Dispersion correction	-0.019350381	Eh

Report data

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