Kinoprene_CONF707_water

Title:	Kinoprene_CONF707_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349894
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_CONF707_water
O	4.011053	-2.085310	-0.650795
O	3.934488	-0.880648	1.230032
C	-3.521738	-0.517953	-0.513423
C	-3.588752	0.980766	-0.215526
C	-3.928220	1.838747	-1.428815
C	-3.989927	3.335321	-1.132188
C	-2.725669	3.953215	-0.529423
C	-2.930249	-1.310174	0.666997
C	-4.885402	-1.093937	-0.875414
C	-1.489444	3.683346	-1.378861
C	-2.920649	5.451959	-0.331392
C	-1.549498	-0.873710	1.032880
C	-0.443098	-1.431015	0.528671
C	0.922549	-1.016905	0.835063
C	1.104768	0.103605	1.807459
C	1.913839	-1.672650	0.191709
C	3.351509	-1.474104	0.349520
C	5.434290	-2.026012	-0.626423
C	5.994030	-2.912355	0.385859
C	6.453652	-3.663614	1.202801
H	-2.847485	-0.663097	-1.366399
H	-4.321060	1.157392	0.581700
H	-2.624413	1.306840	0.184145
H	-3.193894	1.645805	-2.217583
H	-4.893723	1.536622	-1.842887
H	-4.828816	3.528323	-0.454820
H	-4.226220	3.866091	-2.061626
H	-2.559196	3.509528	0.458349
H	-2.922114	-2.370314	0.401611
H	-3.590576	-1.200326	1.532481
H	-5.599349	-0.947388	-0.061236
H	-5.303399	-0.630059	-1.769147
H	-4.822160	-2.166390	-1.068458
H	-1.621065	4.061497	-2.396108
H	-1.260814	2.618742	-1.450387
H	-0.609757	4.173786	-0.957718
H	-3.798096	5.664000	0.282780
H	-2.057994	5.905763	0.159849
H	-3.059231	5.960068	-1.289060
H	-1.465475	-0.040102	1.721949
H	-0.545790	-2.264108	-0.161667
H	0.706268	-0.175017	2.784678
H	0.540829	0.977496	1.477307
H	2.138162	0.399880	1.937001
H	1.633662	-2.430636	-0.530575
H	5.788621	-1.003606	-0.479940
H	5.755575	-2.346360	-1.616986
H	6.866717	-4.328971	1.928227

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	1.424680
O1	C17	1.345065
O2	C17	1.211345
C3	C4	1.529507
C3	H21	1.096928
C3	C9	1.523934
C3	C8	1.539761
C4	H22	1.096832
C4	H23	1.093623
C4	C5	1.524283
C5	H25	1.093129
C5	H24	1.094813
C5	C6	1.526935
C6	C7	1.530839
C6	H27	1.096087
C6	H26	1.095359
C7	C11	1.524292
C7	H28	1.095566
C7	C10	1.524017
C8	H29	1.092883
C8	H30	1.094148
C8	C12	1.493601
C9	H31	1.092741
C9	H32	1.090258
C9	H33	1.091522
C10	H34	1.093213
C10	H35	1.091224
C10	H36	1.091669
C11	H38	1.091526
C11	H37	1.091825
C11	H39	1.092935
C12	H40	1.084794
C12	C13	1.337511
C13	C14	1.459574
C13	H41	1.086810
C14	C15	1.494758
C14	C16	1.351504
C15	H42	1.091508
C15	H44	1.082803
C15	H43	1.091198
C16	C17	1.459870
C16	H45	1.083852
C18	H47	1.089524
C18	C19	1.457267
C18	H46	1.091935
C19	C20	1.201265
C20	H48	1.067504

Solvation input


CPCM Dielectric	-0.02662335Eh
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	-853.23208406	Eh
Nuclear Repulsion	1461.17112047	Eh
Electronic Energy	-2314.40320453	Eh
One Electron Energy	-4056.72042707	Eh
Two Electron Energy	1742.31722254	Eh
Potential Energy	-1702.38886030	Eh
Kinetic Energy	849.15677624	Eh
Virial Ratio	2.00479924
Dispersion correction	-0.019465796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19116	38.82456	-1.36660
y	24.60766	-24.63889	-0.03123
z	-6.12313	5.51772	-0.60540
μ [Debye]			3.80004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23208406	Eh
Final Single Point Energy	-853.25154986
CPCM Dielectric	-0.02662335	Eh
Nuclear Repulsion	1461.17112047	Eh
Dispersion correction	-0.019465796	Eh

Report data

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