cinmethylin_CONF89_water

Title:	cinmethylin_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375122
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF89_water
O	2.047031	0.044268	-0.814653
O	-0.830552	0.828517	-0.806296
C	2.453378	1.150581	-0.002735
C	1.048034	-0.496499	0.052421
C	0.104570	0.708345	0.249289
C	1.113740	1.872928	0.234234
C	2.847264	0.460952	1.315643
C	1.822198	-0.685771	1.370129
C	3.517749	1.987118	-0.697416
C	0.440650	-1.756601	-0.503964
C	3.945538	3.148606	0.195050
C	4.733244	1.175532	-1.133130
C	-2.181026	0.979243	-0.400699
C	-2.783318	-0.301544	0.113100
C	-3.148616	-1.332496	-0.765983
C	-2.932595	-0.486133	1.483739
C	-3.639236	-2.520768	-0.232642
C	-3.031277	-1.175636	-2.253951
C	-3.422473	-1.676827	2.003961
C	-3.773251	-2.700078	1.138426
H	-0.414373	0.628472	1.208364
H	0.892085	2.551207	-0.593265
H	1.102436	2.456656	1.154195
H	2.780295	1.137890	2.166745
H	3.868852	0.079916	1.280980
H	2.312465	-1.660447	1.379531
H	1.167002	-0.644699	2.240917
H	3.054338	2.409479	-1.596902
H	1.199789	-2.532641	-0.613233
H	-0.318084	-2.136818	0.181242
H	-0.029427	-1.603731	-1.474673
H	4.658083	3.788556	-0.327208
H	3.102704	3.774764	0.490883
H	4.433752	2.794487	1.105279
H	5.268242	0.754366	-0.280000
H	5.436650	1.815185	-1.668756
H	4.469046	0.355527	-1.800909
H	-2.721855	1.335409	-1.279818
H	-2.268435	1.759226	0.364489
H	-2.662141	0.319644	2.156490
H	-3.925277	-3.321714	-0.904055
H	-3.659013	-0.361205	-2.621981
H	-2.010257	-0.953004	-2.565842
H	-3.341221	-2.085298	-2.766733
H	-3.528078	-1.800468	3.073874
H	-4.156297	-3.635827	1.524928

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	C3	1.431173
O1	C4	1.429070
O2	C13	1.418100
O2	C5	1.415328
C3	C9	1.521598
C3	C6	1.540315
C3	C7	1.539108
C4	C8	1.539970
C4	C5	1.542897
C4	C10	1.505436
C5	H21	1.093392
C5	C6	1.541072
C6	H22	1.092679
C6	H23	1.089585
C7	H25	1.090886
C7	H24	1.089543
C7	C8	1.539059
C8	H26	1.091074
C8	H27	1.090523
C9	C11	1.525960
C9	H28	1.096455
C9	C12	1.525105
C10	H31	1.089320
C10	H30	1.090756
C10	H29	1.091087
C11	H33	1.090853
C11	H34	1.091911
C11	H32	1.090876
C12	H36	1.091252
C12	H35	1.091528
C12	H37	1.090017
C13	C14	1.505709
C13	H38	1.091879
C13	H39	1.096142
C14	C16	1.391046
C14	C15	1.403243
C15	C18	1.500807
C15	C17	1.391816
C16	H40	1.083981
C16	C19	1.388655
C17	C20	1.389223
C17	H41	1.083573
C18	H42	1.092152
C18	H43	1.090561
C18	H44	1.089264
C19	H45	1.082198
C19	C20	1.385366
C20	H46	1.082467

Solvation input


CPCM Dielectric	-0.02507654Eh
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	-852.10998829	Eh
Nuclear Repulsion	1669.98871201	Eh
Electronic Energy	-2522.09870030	Eh
One Electron Energy	-4474.79571971	Eh
Two Electron Energy	1952.69701941	Eh
Potential Energy	-1700.17477134	Eh
Kinetic Energy	848.06478305	Eh
Virial Ratio	2.00476992
Dispersion correction	-0.024725848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85229	-14.29361	-0.44132
y	4.96611	-4.61298	0.35312
z	-0.17112	1.52243	1.35131
μ [Debye]			3.72311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10998829	Eh
Final Single Point Energy	-852.13471414
CPCM Dielectric	-0.02507654	Eh
Nuclear Repulsion	1669.98871201	Eh
Dispersion correction	-0.024725848	Eh

Report data

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