Kinoprene_CONF380_water

Title:	Kinoprene_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349961
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_CONF380_water
O	3.968885	-3.064625	1.289603
O	4.027340	-1.561237	-0.361951
C	-3.375545	0.191497	0.796362
C	-3.517836	1.136835	-0.397644
C	-4.318963	2.398881	-0.100844
C	-4.587935	3.254948	-1.335671
C	-3.349563	3.773927	-2.069494
C	-2.823716	-1.181049	0.368448
C	-2.531783	0.796360	1.912374
C	-3.766321	4.591358	-3.287040
C	-2.448018	4.596606	-1.157752
C	-1.443715	-1.117814	-0.191275
C	-0.375696	-1.662605	0.401643
C	0.996580	-1.582868	-0.088991
C	1.235141	-0.853799	-1.371701
C	1.942025	-2.182757	0.668928
C	3.382753	-2.203483	0.438128
C	5.386985	-3.181400	1.227501
C	6.057129	-2.009459	1.775974
C	6.617689	-1.060234	2.251875
H	-4.379224	0.002537	1.194157
H	-2.521789	1.409048	-0.762564
H	-4.004176	0.599073	-1.219922
H	-5.280726	2.112973	0.337547
H	-3.812860	2.997630	0.661434
H	-5.201552	4.114705	-1.042751
H	-5.195840	2.676669	-2.040265
H	-2.772169	2.915162	-2.429477
H	-3.496009	-1.599887	-0.387900
H	-2.844024	-1.860009	1.224922
H	-1.540568	1.082170	1.553102
H	-2.997060	1.688557	2.332894
H	-2.392259	0.088653	2.732117
H	-4.341705	5.472542	-2.991549
H	-4.387102	4.007093	-3.969252
H	-2.898197	4.940120	-3.849758
H	-1.592505	4.995476	-1.706168
H	-2.990983	5.445040	-0.732580
H	-2.052715	4.009260	-0.327280
H	-1.325633	-0.580644	-1.127070
H	-0.517622	-2.197592	1.336595
H	0.592120	-1.257410	-2.155062
H	2.260547	-0.909556	-1.715272
H	0.970538	0.199704	-1.262560
H	1.614988	-2.708933	1.558081
H	5.726207	-3.373077	0.207356
H	5.631394	-4.059451	1.824651
H	7.112954	-0.212405	2.669977

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	1.424254
O1	C17	1.345409
O2	C17	1.211651
C3	C8	1.539970
C3	H21	1.096047
C3	C9	1.524230
C3	C4	1.529562
C4	H22	1.095160
C4	H23	1.096292
C4	C5	1.524026
C5	H24	1.094951
C5	H25	1.093485
C5	C6	1.526432
C6	H27	1.095631
C6	C7	1.530164
C6	H26	1.096134
C7	C11	1.523436
C7	C10	1.524565
C7	H28	1.095650
C8	H30	1.093136
C8	H29	1.095201
C8	C12	1.490534
C9	H33	1.091922
C9	H32	1.090566
C9	H31	1.092369
C10	H36	1.091754
C10	H34	1.093100
C10	H35	1.091855
C11	H38	1.093354
C11	H37	1.091678
C11	H39	1.091294
C12	H40	1.085453
C12	C13	1.337540
C13	C14	1.459528
C13	H41	1.086503
C14	C16	1.352100
C14	C15	1.494590
C15	H44	1.091694
C15	H43	1.082870
C15	H42	1.090886
C16	C17	1.459245
C16	H45	1.083701
C18	C19	1.457176
C18	H47	1.089632
C18	H46	1.092020
C19	C20	1.200724
C20	H48	1.067198

Solvation input


CPCM Dielectric	-0.02682470Eh
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	-853.23282049	Eh
Nuclear Repulsion	1449.96644069	Eh
Electronic Energy	-2303.19926119	Eh
One Electron Energy	-4034.37447882	Eh
Two Electron Energy	1731.17521763	Eh
Potential Energy	-1702.39185507	Eh
Kinetic Energy	849.15903458	Eh
Virial Ratio	2.00479744
Dispersion correction	-0.019588601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.05581	38.57907	-1.47674
y	28.00519	-28.32640	-0.32122
z	-9.71210	9.95311	0.24101
μ [Debye]			3.88988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23282049	Eh
Final Single Point Energy	-853.25240909
CPCM Dielectric	-0.0268247	Eh
Nuclear Repulsion	1449.96644069	Eh
Dispersion correction	-0.019588601	Eh

Report data

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