cinmethylin_CONF78_water

Title:	cinmethylin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375128
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_CONF78_water
O	2.645506	-0.316492	-0.159894
O	-0.157201	-1.142356	-0.809218
C	2.382396	1.083609	-0.296607
C	1.611141	-0.633637	0.771581
C	0.347135	-0.135897	0.046288
C	0.901504	1.081288	-0.720963
C	2.447290	1.576230	1.160751
C	1.886125	0.358118	1.915987
C	3.334792	1.727775	-1.292905
C	1.634971	-2.086121	1.170537
C	3.002964	3.206321	-1.467888
C	4.804190	1.551866	-0.922606
C	-1.438760	-0.847484	-1.315207
C	-2.538175	-0.982783	-0.285683
C	-3.723784	-0.246318	-0.411830
C	-2.389884	-1.861309	0.784141
C	-4.716594	-0.402261	0.553228
C	-3.940842	0.697787	-1.558922
C	-3.386260	-2.003859	1.739076
C	-4.555014	-1.267035	1.625890
H	-0.419076	0.149284	0.774692
H	0.816392	0.925761	-1.800355
H	0.389360	2.011730	-0.479284
H	1.861727	2.482519	1.311454
H	3.470853	1.793410	1.467195
H	2.622789	-0.059037	2.604325
H	0.988440	0.577766	2.494330
H	3.167350	1.231815	-2.256435
H	1.539625	-2.756635	0.317699
H	2.562958	-2.326778	1.688997
H	0.813347	-2.296586	1.854719
H	1.975585	3.361615	-1.799682
H	3.140959	3.761006	-0.537435
H	3.656379	3.658249	-2.215515
H	5.054808	2.067222	0.005844
H	5.438712	1.973052	-1.703059
H	5.083307	0.505009	-0.808184
H	-1.616301	-1.547570	-2.136768
H	-1.456772	0.154788	-1.758951
H	-1.480514	-2.440736	0.883505
H	-5.631743	0.170897	0.462107
H	-3.861400	0.193992	-2.523827
H	-4.928997	1.152579	-1.506009
H	-3.207644	1.507249	-1.563074
H	-3.246789	-2.687384	2.566628
H	-5.338314	-1.363469	2.366599

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	C4	1.427634
O1	C3	1.431153
O2	C13	1.409031
O2	C5	1.413932
C3	C6	1.540495
C3	C7	1.539733
C3	C9	1.521387
C4	C8	1.539110
C4	C10	1.506467
C4	C5	1.539970
C5	C6	1.541927
C5	H21	1.094979
C6	H23	1.089230
C6	H22	1.093855
C7	H25	1.090301
C7	H24	1.089475
C7	C8	1.539183
C8	H26	1.091101
C8	H27	1.090213
C9	C12	1.525515
C9	C11	1.525394
C9	H28	1.096541
C10	H30	1.089897
C10	H29	1.089042
C10	H31	1.089709
C11	H33	1.091999
C11	H32	1.090739
C11	H34	1.090934
C12	H36	1.090469
C12	H35	1.091064
C12	H37	1.089453
C13	H38	1.093894
C13	C14	1.512263
C13	H39	1.096258
C14	C16	1.392236
C14	C15	1.401414
C15	C17	1.393315
C15	C18	1.501422
C16	H40	1.082849
C16	C19	1.387439
C17	H41	1.083656
C17	C20	1.387280
C18	H43	1.089076
C18	H44	1.092165
C18	H42	1.091404
C19	H45	1.082359
C19	C20	1.386256
C20	H46	1.082362

Solvation input


CPCM Dielectric	-0.02470012Eh
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	-852.11126378	Eh
Nuclear Repulsion	1650.32100719	Eh
Electronic Energy	-2502.43227097	Eh
One Electron Energy	-4435.07217942	Eh
Two Electron Energy	1932.63990845	Eh
Potential Energy	-1700.17936357	Eh
Kinetic Energy	848.06809979	Eh
Virial Ratio	2.00476750
Dispersion correction	-0.023304451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79792	-11.70654	-0.90863
y	11.53415	-10.15366	1.38049
z	-2.17578	2.46190	0.28611
μ [Debye]			4.26326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11126378	Eh
Final Single Point Energy	-852.13456823
CPCM Dielectric	-0.02470012	Eh
Nuclear Repulsion	1650.32100719	Eh
Dispersion correction	-0.023304451	Eh

Report data

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