cinmethylin_CONF72_water

Title:	cinmethylin_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375131
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_CONF72_water
O	2.692516	-0.375430	-0.272730
O	-0.179654	-0.959623	-0.937799
C	2.480484	1.029972	-0.117171
C	1.677652	-0.840915	0.616827
C	0.410332	-0.159422	0.067089
C	0.988781	1.163873	-0.476242
C	2.613604	1.211320	1.406979
C	2.035631	-0.115492	1.926568
C	3.472992	1.835848	-0.942276
C	1.650471	-2.344465	0.707336
C	3.477945	1.471362	-2.423084
C	3.225105	3.329725	-0.757861
C	-1.467161	-0.524128	-1.310522
C	-2.522741	-0.809394	-0.265749
C	-3.645785	0.018797	-0.138456
C	-2.397097	-1.922974	0.561165
C	-4.602492	-0.291225	0.826407
C	-3.836024	1.222627	-1.015709
C	-3.356753	-2.218205	1.518339
C	-4.465166	-1.395982	1.654297
H	-0.309100	0.008371	0.875577
H	0.848450	1.220022	-1.558453
H	0.527242	2.047366	-0.037011
H	2.073108	2.085642	1.767858
H	3.661655	1.331626	1.689135
H	2.780457	-0.687514	2.481935
H	1.170068	0.011003	2.577213
H	4.468007	1.611535	-0.539583
H	1.519687	-2.820528	-0.263759
H	2.574630	-2.720039	1.148015
H	0.828615	-2.662713	1.349830
H	4.242028	2.048561	-2.946100
H	3.698714	0.417415	-2.591510
H	2.522954	1.695034	-2.902284
H	3.985249	3.910461	-1.281976
H	3.256949	3.626127	0.291319
H	2.254040	3.626705	-1.159176
H	-1.716262	-1.052091	-2.235682
H	-1.455308	0.542587	-1.561068
H	-1.534253	-2.570095	0.463377
H	-5.469416	0.350384	0.931647
H	-3.852007	0.957770	-2.074384
H	-4.775841	1.724500	-0.789764
H	-3.034685	1.952705	-0.883733
H	-3.236964	-3.086420	2.153439
H	-5.220077	-1.611816	2.399319

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	1.429794
O1	C4	1.427563
O2	C13	1.409345
O2	C5	1.413579
C3	C6	1.540143
C3	C7	1.540663
C3	C9	1.521613
C4	C10	1.506517
C4	C8	1.539418
C4	C5	1.540372
C5	C6	1.543023
C5	H21	1.095167
C6	H23	1.089267
C6	H22	1.092715
C7	H25	1.092015
C7	C8	1.537679
C7	H24	1.089407
C8	H27	1.090201
C8	H26	1.091058
C9	H28	1.096601
C9	C12	1.525492
C9	C11	1.525014
C10	H30	1.090561
C10	H29	1.089388
C10	H31	1.090655
C11	H32	1.091113
C11	H34	1.091636
C11	H33	1.089913
C12	H36	1.090709
C12	H37	1.091887
C12	H35	1.090766
C13	C14	1.512341
C13	H38	1.093946
C13	H39	1.095808
C14	C16	1.392707
C14	C15	1.401189
C15	C17	1.393687
C15	C18	1.501656
C16	C19	1.387185
C16	H40	1.082972
C17	H41	1.083649
C17	C20	1.387353
C18	H43	1.089121
C18	H44	1.092051
C18	H42	1.091420
C19	H45	1.082358
C19	C20	1.386764
C20	H46	1.082374

Solvation input


CPCM Dielectric	-0.02461366Eh
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	-852.11116328	Eh
Nuclear Repulsion	1655.69068743	Eh
Electronic Energy	-2507.80185070	Eh
One Electron Energy	-4445.83368976	Eh
Two Electron Energy	1938.03183906	Eh
Potential Energy	-1700.17154162	Eh
Kinetic Energy	848.06037834	Eh
Virial Ratio	2.00477653
Dispersion correction	-0.023423637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33485	-10.14136	-0.80651
y	11.31906	-9.99396	1.32510
z	-2.54624	3.18686	0.64062
μ [Debye]			4.26594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11116328	Eh
Final Single Point Energy	-852.13458691
CPCM Dielectric	-0.02461366	Eh
Nuclear Repulsion	1655.69068743	Eh
Dispersion correction	-0.023423637	Eh

Report data

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