cinmethylin_CONF137_water

Title:	cinmethylin_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375162
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_CONF137_water
O	1.948886	0.792361	-1.027671
O	-0.448496	-0.536242	0.024420
C	2.516710	1.068532	0.254892
C	1.783927	-0.616603	-0.887392
C	0.906877	-0.711574	0.373448
C	1.467338	0.458150	1.207609
C	3.744607	0.142929	0.269480
C	3.200182	-1.079988	-0.491181
C	2.759566	2.558810	0.439848
C	1.238388	-1.249960	-2.141121
C	3.382346	2.831921	1.804978
C	3.610814	3.173587	-0.666602
C	-1.339728	-0.816464	1.085466
C	-2.746898	-0.702461	0.575606
C	-3.272256	-1.650414	-0.315893
C	-3.534753	0.369281	0.981729
C	-4.576849	-1.481993	-0.772616
C	-2.469273	-2.832106	-0.775090
C	-4.836140	0.522271	0.522548
C	-5.356402	-0.408026	-0.363125
H	1.036234	-1.681247	0.870233
H	0.682118	1.186418	1.428139
H	1.897478	0.139460	2.156407
H	4.073316	-0.089652	1.281951
H	4.590057	0.591718	-0.254275
H	3.790147	-1.291111	-1.384499
H	3.182295	-1.991381	0.107251
H	1.777168	3.045325	0.417334
H	1.101018	-2.320808	-1.986658
H	0.279921	-0.828217	-2.441193
H	1.937131	-1.126339	-2.969480
H	2.773683	2.441587	2.621998
H	4.376429	2.387751	1.887714
H	3.491821	3.905257	1.966781
H	4.625226	2.769691	-0.671244
H	3.694317	4.251364	-0.517523
H	3.183552	3.016715	-1.657278
H	-1.192436	-0.118861	1.918905
H	-1.151444	-1.824200	1.480580
H	-3.121946	1.096329	1.671442
H	-4.991601	-2.209620	-1.460185
H	-3.087024	-3.523020	-1.346980
H	-1.633552	-2.536290	-1.411164
H	-2.047008	-3.385853	0.065665
H	-5.434678	1.360903	0.853831
H	-6.368099	-0.303318	-0.733668

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	1.429567
O1	C4	1.425507
O2	C13	1.413732
O2	C5	1.410531
C3	C9	1.521222
C3	C6	1.543184
C3	C7	1.537753
C4	C10	1.506848
C4	C8	1.541910
C4	C5	1.538816
C5	H21	1.097176
C5	C6	1.542140
C6	H23	1.089404
C6	H22	1.093425
C7	H25	1.091108
C7	H24	1.089606
C7	C8	1.539652
C8	H26	1.091168
C8	H27	1.090449
C9	C11	1.525131
C9	C12	1.525387
C9	H28	1.096499
C10	H31	1.090735
C10	H30	1.089298
C10	H29	1.090617
C11	H34	1.090970
C11	H32	1.091033
C11	H33	1.091940
C12	H36	1.091238
C12	H35	1.091872
C12	H37	1.090230
C13	C14	1.501027
C13	H38	1.096798
C13	H39	1.098680
C14	C16	1.390785
C14	C15	1.403348
C15	C18	1.500680
C15	C17	1.392453
C16	H40	1.083842
C16	C19	1.388474
C17	H41	1.083610
C17	C20	1.388809
C18	H44	1.091702
C18	H43	1.091113
C18	H42	1.089053
C19	C20	1.385836
C19	H45	1.082266
C20	H46	1.082496

Solvation input


CPCM Dielectric	-0.02727138Eh
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	-852.11310864	Eh
Nuclear Repulsion	1634.17753816	Eh
Electronic Energy	-2486.29064680	Eh
One Electron Energy	-4403.25969293	Eh
Two Electron Energy	1916.96904613	Eh
Potential Energy	-1700.17706569	Eh
Kinetic Energy	848.06395705	Eh
Virial Ratio	2.00477458
Dispersion correction	-0.022718809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.46791	-15.84636	0.62156
y	2.60612	-3.51560	-0.90948
z	1.84213	-0.51938	1.32275
μ [Debye]			4.37541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11310864	Eh
Final Single Point Energy	-852.13582745
CPCM Dielectric	-0.02727138	Eh
Nuclear Repulsion	1634.17753816	Eh
Dispersion correction	-0.022718809	Eh

Report data

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