Kinoprene_CONF508_water

Title:	Kinoprene_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349932
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_CONF508_water
O	3.389561	-2.629744	0.076694
O	3.569843	-0.507979	0.760415
C	-3.478625	-0.643098	-1.405862
C	-3.067803	0.831517	-1.434829
C	-3.700009	1.713933	-0.361069
C	-3.059579	3.100223	-0.291151
C	-1.707371	3.153712	0.426555
C	-2.967436	-1.372681	-0.152565
C	-4.984457	-0.827758	-1.547543
C	-1.012945	4.484059	0.159888
C	-1.864914	2.936208	1.927527
C	-1.486626	-1.294602	-0.013899
C	-0.844423	-0.756059	1.027351
C	0.610897	-0.620856	1.134720
C	1.072020	0.601951	1.866100
C	1.419042	-1.555144	0.590566
C	2.870802	-1.465831	0.509364
C	4.802790	-2.692758	-0.086546
C	5.256948	-1.937330	-1.247286
C	5.642237	-1.343216	-2.217576
H	-3.002360	-1.121408	-2.269499
H	-1.977218	0.892920	-1.366081
H	-3.323964	1.243330	-2.416464
H	-4.767179	1.824748	-0.569872
H	-3.641398	1.230286	0.618439
H	-3.739034	3.796465	0.212608
H	-2.943066	3.482719	-1.311484
H	-1.065930	2.356320	0.031290
H	-3.256411	-2.426627	-0.233201
H	-3.454455	-0.985100	0.746090
H	-5.243459	-1.882992	-1.651389
H	-5.523373	-0.444794	-0.678902
H	-5.365497	-0.306993	-2.428085
H	-1.615786	5.320070	0.524198
H	-0.842664	4.641418	-0.906784
H	-0.044037	4.536798	0.660227
H	-0.901516	2.985171	2.438298
H	-2.506502	3.706414	2.364055
H	-2.306819	1.967143	2.164873
H	-0.910980	-1.673713	-0.855283
H	-1.427030	-0.316109	1.832223
H	2.023664	0.473203	2.372270
H	0.327323	0.894210	2.605150
H	1.174190	1.440626	1.172720
H	0.976827	-2.446358	0.163109
H	5.032053	-3.749157	-0.223195
H	5.322185	-2.357243	0.813555
H	5.983046	-0.809473	-3.076766

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	1.424020
O1	C17	1.345737
O2	C17	1.212091
C3	C4	1.531046
C3	H21	1.096119
C3	C9	1.523714
C3	C8	1.537647
C4	H22	1.094474
C4	H23	1.094904
C4	C5	1.526860
C5	H25	1.093977
C5	H24	1.093037
C5	C6	1.528672
C6	H26	1.095530
C6	H27	1.095882
C6	C7	1.531806
C7	C11	1.524810
C7	C10	1.524192
C7	H28	1.097048
C8	H29	1.095815
C8	C12	1.489336
C8	H30	1.093155
C9	H33	1.091669
C9	H31	1.091506
C9	H32	1.091618
C10	H35	1.091580
C10	H36	1.091743
C10	H34	1.093185
C11	H38	1.093348
C11	H39	1.091192
C11	H37	1.091522
C12	C13	1.336658
C12	H40	1.087667
C13	H41	1.086649
C13	C14	1.465525
C14	C15	1.497601
C14	C16	1.349850
C15	H44	1.092973
C15	H42	1.085546
C15	H43	1.089121
C16	C17	1.456770
C16	H45	1.082837
C18	H47	1.092027
C18	C19	1.457480
C18	H46	1.089593
C19	C20	1.201200
C20	H48	1.067352

Solvation input


CPCM Dielectric	-0.02725087Eh
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	-853.22948911	Eh
Nuclear Repulsion	1524.95687176	Eh
Electronic Energy	-2378.18636087	Eh
One Electron Energy	-4184.45573353	Eh
Two Electron Energy	1806.26937266	Eh
Potential Energy	-1702.38326788	Eh
Kinetic Energy	849.15377877	Eh
Virial Ratio	2.00479973
Dispersion correction	-0.022752989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.24372	32.88226	-1.36146
y	20.84642	-21.44351	-0.59708
z	0.63038	-0.80285	-0.17247
μ [Debye]			3.80407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22948911	Eh
Final Single Point Energy	-853.2522421
CPCM Dielectric	-0.02725087	Eh
Nuclear Repulsion	1524.95687176	Eh
Dispersion correction	-0.022752989	Eh

Report data

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