Kinoprene_CONF344_water

Title:	Kinoprene_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349971
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_CONF344_water
O	3.973347	-0.645888	0.753565
O	3.487935	-2.390493	-0.554911
C	-4.006573	-0.272102	-0.003374
C	-3.259092	0.893788	-0.657870
C	-2.724920	1.952096	0.301732
C	-1.797491	2.963448	-0.367500
C	-2.396981	3.763302	-1.526206
C	-3.123430	-1.083465	0.959819
C	-5.272943	0.182214	0.712795
C	-3.632479	4.547530	-1.099948
C	-1.345598	4.698352	-2.113211
C	-1.875328	-1.582678	0.319407
C	-0.642977	-1.226231	0.698965
C	0.598093	-1.690541	0.086659
C	0.491657	-2.666995	-1.039577
C	1.746750	-1.182353	0.587075
C	3.109891	-1.500273	0.174318
C	5.360722	-0.847139	0.503138
C	5.881449	-2.007799	1.214142
C	6.322177	-2.948765	1.816252
H	-4.307780	-0.947226	-0.812581
H	-2.424131	0.495772	-1.244661
H	-3.932326	1.362694	-1.382170
H	-3.555263	2.470704	0.789117
H	-2.162680	1.472563	1.108382
H	-0.909387	2.433873	-0.730095
H	-1.438583	3.669049	0.390416
H	-2.695237	3.063559	-2.314889
H	-3.708136	-1.941352	1.309150
H	-2.881337	-0.490501	1.845583
H	-5.048032	0.810818	1.576642
H	-5.919416	0.755974	0.046190
H	-5.848415	-0.671882	1.074389
H	-3.397292	5.233617	-0.282083
H	-4.439243	3.895374	-0.761270
H	-4.024983	5.143298	-1.926238
H	-0.463327	4.147962	-2.446009
H	-1.734222	5.248042	-2.972553
H	-1.015712	5.432633	-1.374005
H	-2.012102	-2.262582	-0.516722
H	-0.535508	-0.537054	1.532106
H	0.051489	-3.601043	-0.686245
H	1.442218	-2.896284	-1.504142
H	-0.176112	-2.278235	-1.809156
H	1.670377	-0.452377	1.384371
H	5.853689	0.057046	0.859330
H	5.563883	-0.932933	-0.566555
H	6.717291	-3.780063	2.354976

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	1.424087
O1	C17	1.345755
O2	C17	1.211274
C3	C4	1.531794
C3	C9	1.524137
C3	H21	1.096054
C3	C8	1.538178
C4	C5	1.525186
C4	H23	1.094407
C4	H22	1.095400
C5	C6	1.526705
C5	H25	1.093961
C5	H24	1.093603
C6	C7	1.530279
C6	H27	1.095958
C6	H26	1.095743
C7	C10	1.524193
C7	H28	1.095727
C7	C11	1.524565
C8	H29	1.095392
C8	H30	1.093066
C8	C12	1.488993
C9	H31	1.091769
C9	H33	1.091512
C9	H32	1.091554
C10	H35	1.091274
C10	H36	1.091675
C10	H34	1.093129
C11	H38	1.091630
C11	H39	1.092895
C11	H37	1.091827
C12	H40	1.086319
C12	C13	1.337837
C13	C14	1.459711
C13	H41	1.086572
C14	C16	1.352067
C14	C15	1.494389
C15	H43	1.082571
C15	H44	1.090551
C15	H42	1.091346
C16	H45	1.083688
C16	C17	1.459313
C18	H46	1.089697
C18	H47	1.092190
C18	C19	1.457331
C19	C20	1.200914
C20	H48	1.066487

Solvation input


CPCM Dielectric	-0.02674872Eh
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	-853.23275208	Eh
Nuclear Repulsion	1478.40088178	Eh
Electronic Energy	-2331.63363386	Eh
One Electron Energy	-4091.27680963	Eh
Two Electron Energy	1759.64317577	Eh
Potential Energy	-1702.39113843	Eh
Kinetic Energy	849.15838635	Eh
Virial Ratio	2.00479812
Dispersion correction	-0.020236187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.55391	37.19891	-1.35500
y	23.27402	-22.64093	0.63309
z	-6.89232	7.12779	0.23547
μ [Debye]			3.84836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23275208	Eh
Final Single Point Energy	-853.25298826
CPCM Dielectric	-0.02674872	Eh
Nuclear Repulsion	1478.40088178	Eh
Dispersion correction	-0.020236187	Eh

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