Kinoprene_CONF135_water

Title:	Kinoprene_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350047
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_CONF135_water
O	3.281146	-1.314500	1.402034
O	2.923864	-1.296410	-0.803986
C	-4.315311	-0.036977	0.100348
C	-3.397453	1.098805	0.577282
C	-2.328089	1.542415	-0.418122
C	-1.415756	2.615183	0.170444
C	-0.195800	2.996447	-0.676337
C	-3.750236	-1.429479	0.444596
C	-5.706770	0.094361	0.709846
C	0.832220	1.870861	-0.754733
C	-0.584632	3.472794	-2.071355
C	-2.421620	-1.688746	-0.170268
C	-1.276471	-1.771915	0.516459
C	0.047857	-1.817436	-0.090243
C	0.139553	-2.041144	-1.566410
C	1.098478	-1.585417	0.728943
C	2.484402	-1.399428	0.321322
C	4.663712	-1.064233	1.170983
C	4.904407	0.294746	0.701795
C	5.122799	1.419015	0.340222
H	-4.415643	0.028760	-0.989555
H	-4.011536	1.972387	0.820823
H	-2.921850	0.803347	1.520178
H	-1.733678	0.685764	-0.741436
H	-2.822387	1.921702	-1.317663
H	-1.061212	2.278742	1.151178
H	-2.009173	3.516238	0.360445
H	0.284724	3.837578	-0.164290
H	-4.461408	-2.183338	0.091260
H	-3.688893	-1.527517	1.532445
H	-6.364400	-0.715379	0.388528
H	-5.660967	0.069063	1.801195
H	-6.176198	1.036269	0.422075
H	1.735610	2.200347	-1.271942
H	0.447548	1.006533	-1.299856
H	1.129144	1.531150	0.239777
H	-1.331786	4.268267	-2.030785
H	0.281747	3.863276	-2.608437
H	-0.998824	2.661918	-2.674196
H	-2.408116	-1.743005	-1.254992
H	-1.308397	-1.687975	1.599105
H	-0.593485	-2.780078	-1.886996
H	1.118600	-2.381273	-1.883184
H	-0.082897	-1.116685	-2.105070
H	0.905091	-1.468122	1.788758
H	5.087640	-1.789703	0.473451
H	5.149633	-1.212747	2.134833
H	5.312532	2.416898	0.012669

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	1.423906
O1	C17	1.345345
O2	C17	1.212459
C3	C8	1.541713
C3	H21	1.096484
C3	C9	1.524761
C3	C4	1.536206
C4	H23	1.096607
C4	H22	1.095242
C4	C5	1.526813
C5	H24	1.091653
C5	C6	1.526300
C5	H25	1.094241
C6	H27	1.095511
C6	H26	1.095780
C6	C7	1.533197
C7	H28	1.095717
C7	C11	1.524524
C7	C10	1.526406
C8	H30	1.093979
C8	C12	1.486774
C8	H29	1.094950
C9	H32	1.092603
C9	H31	1.091513
C9	H33	1.091039
C10	H35	1.091877
C10	H34	1.091870
C10	H36	1.092070
C11	H38	1.091580
C11	H37	1.092091
C11	H39	1.092013
C12	H40	1.086164
C12	C13	1.337863
C13	H41	1.086364
C13	C14	1.457396
C14	C15	1.495835
C14	C16	1.352295
C15	H42	1.089102
C15	H43	1.083774
C15	H44	1.092823
C16	C17	1.456548
C16	H45	1.083681
C18	C19	1.457702
C18	H47	1.089579
C18	H46	1.092050
C19	C20	1.201004
C20	H48	1.067268

Solvation input


CPCM Dielectric	-0.02776610Eh
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	-853.23035526	Eh
Nuclear Repulsion	1566.91769962	Eh
Electronic Energy	-2420.14805488	Eh
One Electron Energy	-4268.76287632	Eh
Two Electron Energy	1848.61482145	Eh
Potential Energy	-1702.38852066	Eh
Kinetic Energy	849.15816540	Eh
Virial Ratio	2.00479556
Dispersion correction	-0.023783277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.15643	26.84704	-1.30939
y	14.04781	-14.12082	-0.07301
z	-5.90362	6.43577	0.53215
μ [Debye]			3.59735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23035526	Eh
Final Single Point Energy	-853.25413854
CPCM Dielectric	-0.0277661	Eh
Nuclear Repulsion	1566.91769962	Eh
Dispersion correction	-0.023783277	Eh

Report data

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