Kinoprene_CONF386_water

Title:	Kinoprene_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349957
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_CONF386_water
O	3.942114	-3.040987	1.310393
O	3.982799	-1.596380	-0.393428
C	-3.392549	0.178629	0.791373
C	-3.492112	1.140449	-0.393975
C	-4.273987	2.414796	-0.097041
C	-4.504684	3.289797	-1.326476
C	-3.244085	3.789971	-2.035587
C	-2.862039	-1.201076	0.358048
C	-2.556707	0.752556	1.929412
C	-3.626012	4.635829	-3.245421
C	-2.335445	4.576743	-1.099406
C	-1.482988	-1.155368	-0.205659
C	-0.414976	-1.695602	0.391405
C	0.955752	-1.622532	-0.104630
C	1.188900	-0.921659	-1.404084
C	1.906348	-2.199687	0.664287
C	3.346333	-2.216544	0.429818
C	5.361084	-3.146351	1.248304
C	6.020199	-1.945106	1.744684
C	6.570481	-0.969805	2.178321
H	-4.407221	0.007179	1.168710
H	-2.483931	1.397447	-0.735427
H	-3.972873	0.622660	-1.232154
H	-5.248833	2.143153	0.320835
H	-3.769621	2.995087	0.680381
H	-5.104010	4.159398	-1.033140
H	-5.113676	2.732401	-2.046733
H	-2.682569	2.923012	-2.401218
H	-3.541607	-1.607478	-0.398371
H	-2.890752	-1.881619	1.212965
H	-1.551304	1.015593	1.593280
H	-3.007996	1.652776	2.347916
H	-2.453227	0.034492	2.745469
H	-4.183790	5.525746	-2.942544
H	-4.252478	4.076965	-3.943500
H	-2.743062	4.972069	-3.792317
H	-1.463072	4.962215	-1.630511
H	-2.863158	5.431861	-0.668584
H	-1.965681	3.967459	-0.273031
H	-1.365110	-0.631636	-1.149076
H	-0.554141	-2.216234	1.334894
H	2.211232	-0.992139	-1.753925
H	0.933054	0.136013	-1.313765
H	0.536610	-1.336169	-2.174083
H	1.585412	-2.705874	1.567167
H	5.698367	-3.378212	0.235811
H	5.616292	-3.995092	1.882076
H	7.055792	-0.101210	2.563979

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	1.424230
O1	C17	1.345390
O2	C17	1.211374
C3	H21	1.096055
C3	C9	1.524191
C3	C4	1.529726
C3	C8	1.540389
C4	C5	1.524290
C4	H22	1.095019
C4	H23	1.096258
C5	H25	1.093393
C5	C6	1.526551
C5	H24	1.094868
C6	H27	1.095597
C6	H26	1.096104
C6	C7	1.530399
C7	C11	1.523506
C7	C10	1.524809
C7	H28	1.095721
C8	H29	1.095055
C8	H30	1.093090
C8	C12	1.490516
C9	H33	1.091913
C9	H32	1.090506
C9	H31	1.092249
C10	H36	1.091675
C10	H34	1.093070
C10	H35	1.091835
C11	H39	1.091260
C11	H37	1.091648
C11	H38	1.093305
C12	H40	1.085461
C12	C13	1.337530
C13	C14	1.459550
C13	H41	1.086552
C14	C16	1.352026
C14	C15	1.494711
C15	H43	1.091918
C15	H42	1.082829
C15	H44	1.090963
C16	C17	1.459046
C16	H45	1.083705
C18	C19	1.457332
C18	H47	1.089568
C18	H46	1.092090
C19	C20	1.200859
C20	H48	1.067106

Solvation input


CPCM Dielectric	-0.02680192Eh
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	-853.23280286	Eh
Nuclear Repulsion	1452.18517096	Eh
Electronic Energy	-2305.41797383	Eh
One Electron Energy	-4038.82235832	Eh
Two Electron Energy	1733.40438449	Eh
Potential Energy	-1702.39231020	Eh
Kinetic Energy	849.15950734	Eh
Virial Ratio	2.00479686
Dispersion correction	-0.019620910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.49328	38.02097	-1.47231
y	27.94865	-28.25510	-0.30644
z	-9.46404	9.73055	0.26651
μ [Debye]			3.88207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23280286	Eh
Final Single Point Energy	-853.25242377
CPCM Dielectric	-0.02680192	Eh
Nuclear Repulsion	1452.18517096	Eh
Dispersion correction	-0.019620910	Eh

Report data

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