cinmethylin_CONF118_water

Title:	cinmethylin_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375167
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_CONF118_water
O	2.298163	0.188177	-0.936053
O	-0.028359	-1.675069	-0.940353
C	1.767286	1.051756	0.073496
C	2.197917	-1.047669	-0.228858
C	0.699173	-1.102653	0.126470
C	0.402680	0.395376	0.356492
C	2.684891	0.758031	1.272303
C	2.959242	-0.743892	1.075167
C	1.691865	2.489263	-0.418711
C	2.748160	-2.199002	-1.029923
C	1.106042	3.392224	0.661556
C	3.032551	3.033336	-0.901373
C	-1.290993	-2.199180	-0.577360
C	-2.326927	-1.133467	-0.312057
C	-2.885678	-0.923506	0.953979
C	-2.701953	-0.310451	-1.372461
C	-3.810729	0.109998	1.111058
C	-2.517556	-1.767978	2.141718
C	-3.613891	0.717686	-1.201285
C	-4.172031	0.928450	0.052333
H	0.543195	-1.700239	1.032281
H	-0.339455	0.754132	-0.358287
H	0.028016	0.607159	1.357640
H	2.202681	0.985830	2.222498
H	3.607492	1.338209	1.225265
H	4.023965	-0.941068	0.941118
H	2.616608	-1.361857	1.905507
H	1.000766	2.496228	-1.270075
H	3.816306	-2.067143	-1.206457
H	2.619570	-3.131437	-0.479389
H	2.256787	-2.311261	-1.995545
H	0.999510	4.412036	0.289118
H	0.118622	3.060656	0.985515
H	1.750697	3.433093	1.541921
H	2.904006	4.039137	-1.304083
H	3.468618	2.422162	-1.691508
H	3.760059	3.101706	-0.090599
H	-1.188846	-2.872425	0.279781
H	-1.611315	-2.811346	-1.423447
H	-2.265236	-0.476392	-2.350759
H	-4.249297	0.278313	2.087582
H	-2.768567	-2.819096	1.992400
H	-1.448570	-1.723140	2.357252
H	-3.045559	-1.430409	3.032551
H	-3.890081	1.345849	-2.038195
H	-4.889902	1.724037	0.205212

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	1.430660
O1	C4	1.427407
O2	C5	1.412471
O2	C13	1.414461
C3	C9	1.521309
C3	C7	1.537989
C3	C6	1.540478
C4	C5	1.541271
C4	C8	1.540252
C4	C10	1.506665
C5	H21	1.096326
C5	C6	1.544315
C6	H23	1.089735
C6	H22	1.091045
C7	C8	1.539449
C7	H24	1.089628
C7	H25	1.090877
C8	H26	1.091092
C8	H27	1.090295
C9	H28	1.096580
C9	C12	1.525260
C9	C11	1.524960
C10	H30	1.090439
C10	H29	1.090636
C10	H31	1.089254
C11	H34	1.091922
C11	H32	1.090906
C11	H33	1.090819
C12	H37	1.091465
C12	H35	1.091025
C12	H36	1.089955
C13	H38	1.094707
C13	C14	1.509731
C13	H39	1.092345
C14	C15	1.399690
C14	C16	1.393720
C15	C18	1.503120
C15	C17	1.395895
C16	H40	1.084124
C16	C19	1.384918
C17	H41	1.083638
C17	C20	1.386110
C18	H43	1.091419
C18	H44	1.089185
C18	H42	1.090941
C19	H45	1.082261
C19	C20	1.388344
C20	H46	1.082437

Solvation input


CPCM Dielectric	-0.02577721Eh
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	-852.10912373	Eh
Nuclear Repulsion	1686.06888064	Eh
Electronic Energy	-2538.17800436	Eh
One Electron Energy	-4506.86431620	Eh
Two Electron Energy	1968.68631184	Eh
Potential Energy	-1700.18076692	Eh
Kinetic Energy	848.07164319	Eh
Virial Ratio	2.00476078
Dispersion correction	-0.024505373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.61118	-10.09333	-0.48215
y	5.93705	-6.18606	-0.24901
z	6.88766	-5.15238	1.73527
μ [Debye]			4.62136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10912373	Eh
Final Single Point Energy	-852.1336291
CPCM Dielectric	-0.02577721	Eh
Nuclear Repulsion	1686.06888064	Eh
Dispersion correction	-0.024505373	Eh

Report data

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