Kinoprene_CONF271_water

Title:	Kinoprene_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349991
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_CONF271_water
O	4.562562	-2.452887	1.903234
O	4.203550	-3.231873	-0.158690
C	-2.494228	0.841093	-0.241526
C	-3.371746	2.093560	-0.184524
C	-4.870396	1.822621	-0.128003
C	-5.722390	3.087640	-0.042844
C	-5.566917	4.084690	-1.192980
C	-1.031786	1.254189	-0.475371
C	-2.620482	-0.013421	1.013981
C	-5.865293	3.447338	-2.544809
C	-6.466915	5.293081	-0.960992
C	-0.123700	0.097729	-0.711184
C	0.921770	-0.210412	0.064536
C	1.835965	-1.328076	-0.150301
C	1.586752	-2.216528	-1.326205
C	2.836638	-1.471204	0.747344
C	3.895798	-2.474878	0.735006
C	5.655523	-3.355246	2.043627
C	6.799148	-2.965760	1.228439
C	7.752743	-2.646013	0.572044
H	-2.814298	0.241135	-1.102619
H	-3.078336	2.695246	0.684475
H	-3.148907	2.705170	-1.064380
H	-5.164014	1.228929	-0.999579
H	-5.103288	1.205386	0.743425
H	-5.496357	3.601263	0.898147
H	-6.776890	2.795641	0.020453
H	-4.531285	4.441938	-1.207410
H	-0.678143	1.846400	0.374123
H	-0.996100	1.905977	-1.355391
H	-2.321469	0.552079	1.900429
H	-3.642137	-0.359475	1.171703
H	-1.988205	-0.901060	0.962435
H	-5.796183	4.181508	-3.349786
H	-6.875417	3.029842	-2.566355
H	-5.170661	2.640612	-2.783658
H	-6.341716	6.041729	-1.745545
H	-7.520345	5.001843	-0.949860
H	-6.250202	5.777348	-0.006737
H	-0.360079	-0.516272	-1.575848
H	1.131962	0.418315	0.925204
H	2.213897	-3.099160	-1.339889
H	1.754331	-1.667791	-2.255087
H	0.545873	-2.541016	-1.338193
H	2.874498	-0.775920	1.577873
H	5.354804	-4.379305	1.812775
H	5.924790	-3.321507	3.098706
H	8.598824	-2.359184	-0.011594

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	C17	1.345293
O1	C18	1.424263
O2	C17	1.210969
C3	H21	1.097213
C3	C4	1.530347
C3	C9	1.523953
C3	C8	1.537553
C4	C5	1.523993
C4	H23	1.094473
C4	H22	1.096939
C5	H25	1.092980
C5	H24	1.094681
C5	C6	1.527553
C6	H27	1.096011
C6	C7	1.530063
C6	H26	1.095611
C7	C11	1.524475
C7	C10	1.524037
C7	H28	1.095613
C8	H30	1.095690
C8	C12	1.489170
C8	H29	1.094266
C9	H33	1.091024
C9	H31	1.093156
C9	H32	1.090142
C10	H34	1.091682
C10	H35	1.093214
C10	H36	1.091040
C11	H39	1.091825
C11	H38	1.093004
C11	H37	1.091637
C12	H40	1.086516
C12	C13	1.337797
C13	C14	1.459822
C13	H41	1.086383
C14	C15	1.494725
C14	C16	1.351887
C15	H43	1.091795
C15	H44	1.090351
C15	H42	1.082838
C16	H45	1.083804
C16	C17	1.459224
C18	C19	1.457432
C18	H47	1.089419
C18	H46	1.091980
C19	C20	1.201015
C20	H48	1.067126

Solvation input


CPCM Dielectric	-0.02691438Eh
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	-853.23383778	Eh
Nuclear Repulsion	1406.32719432	Eh
Electronic Energy	-2259.56103210	Eh
One Electron Energy	-3947.06486271	Eh
Two Electron Energy	1687.50383061	Eh
Potential Energy	-1702.39087262	Eh
Kinetic Energy	849.15703484	Eh
Virial Ratio	2.00480100
Dispersion correction	-0.018756815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.26340	51.06915	-1.19425
y	28.06280	-27.23247	0.83034
z	-8.84073	9.16084	0.32011
μ [Debye]			3.78564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23383778	Eh
Final Single Point Energy	-853.2525946
CPCM Dielectric	-0.02691438	Eh
Nuclear Repulsion	1406.32719432	Eh
Dispersion correction	-0.018756815	Eh

Report data

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