Kinoprene_CONF3_water

Title:	Kinoprene_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349983
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_CONF3_water
O	3.158392	-1.241408	1.204612
O	2.783671	-1.457390	-0.987106
C	-4.297263	0.027943	0.067290
C	-3.290740	1.063962	0.592136
C	-2.212978	1.491048	-0.402295
C	-1.151285	2.373251	0.244354
C	-0.019789	2.817503	-0.686116
C	-3.847081	-1.419111	0.356654
C	-5.676244	0.245893	0.680603
C	0.813723	3.911024	-0.026969
C	0.880224	1.652884	-1.084689
C	-2.536451	-1.751210	-0.262350
C	-1.391001	-1.867381	0.418749
C	-0.075696	-1.954157	-0.202734
C	-0.010093	-2.247508	-1.667903
C	0.986917	-1.685151	0.589147
C	2.359711	-1.480085	0.148109
C	4.500767	-0.854678	0.924732
C	4.563762	0.486588	0.356126
C	4.597788	1.597751	-0.098136
H	-4.386875	0.145779	-1.019038
H	-3.832650	1.961207	0.908235
H	-2.816606	0.674092	1.500593
H	-1.745162	0.612119	-0.849469
H	-2.683968	2.034970	-1.228137
H	-0.714257	1.843634	1.100029
H	-1.640861	3.261481	0.658959
H	-0.470507	3.234561	-1.594715
H	-4.612453	-2.100485	-0.027669
H	-3.799859	-1.561276	1.440271
H	-5.638045	0.163400	1.769359
H	-6.062409	1.237319	0.439090
H	-6.398334	-0.488209	0.318794
H	1.273016	3.547364	0.895928
H	0.207165	4.782152	0.227328
H	1.619530	4.249616	-0.681266
H	0.333882	0.855516	-1.590724
H	1.675346	1.979187	-1.758092
H	1.354820	1.223441	-0.199300
H	-2.530478	-1.820189	-1.346257
H	-1.409675	-1.763706	1.499971
H	0.971827	-2.569867	-1.993062
H	-0.279908	-1.360425	-2.246795
H	-0.726510	-3.026097	-1.929155
H	0.807722	-1.512645	1.643859
H	4.995134	-1.572320	0.266819
H	5.016752	-0.877634	1.883852
H	4.633091	2.582620	-0.507767

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	1.424733
O1	C17	1.345755
O2	C17	1.212011
C3	C9	1.524875
C3	H21	1.096369
C3	C8	1.542842
C3	C4	1.536843
C4	H23	1.096401
C4	H22	1.094821
C4	C5	1.527372
C5	H24	1.091482
C5	H25	1.095307
C5	C6	1.524345
C6	H27	1.095689
C6	H26	1.097118
C6	C7	1.530822
C7	C11	1.524868
C7	C10	1.524797
C7	H28	1.096648
C8	H30	1.093923
C8	C12	1.487013
C8	H29	1.094426
C9	H32	1.091044
C9	H33	1.091433
C9	H31	1.092545
C10	H34	1.093132
C10	H35	1.091533
C10	H36	1.091821
C11	H38	1.091863
C11	H37	1.091035
C11	H39	1.092509
C12	H40	1.086116
C12	C13	1.337702
C13	H41	1.086342
C13	C14	1.457326
C14	C15	1.495687
C14	C16	1.352252
C15	H43	1.093084
C15	H42	1.083425
C15	H44	1.089820
C16	H45	1.083645
C16	C17	1.456410
C18	C19	1.458175
C18	H46	1.091906
C18	H47	1.089348
C19	C20	1.200914
C20	H48	1.067244

Solvation input


CPCM Dielectric	-0.02753536Eh
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	-853.23125067	Eh
Nuclear Repulsion	1583.90687370	Eh
Electronic Energy	-2437.13812437	Eh
One Electron Energy	-4302.75236067	Eh
Two Electron Energy	1865.61423629	Eh
Potential Energy	-1702.39712458	Eh
Kinetic Energy	849.16587391	Eh
Virial Ratio	2.00478749
Dispersion correction	-0.024722167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.94618	23.58620	-1.35998
y	14.56943	-14.50092	0.06851
z	-2.30389	2.78284	0.47895
μ [Debye]			3.66903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23125067	Eh
Final Single Point Energy	-853.25597284
CPCM Dielectric	-0.02753536	Eh
Nuclear Repulsion	1583.9068737	Eh
Dispersion correction	-0.024722167	Eh

Report data

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