cinmethylin_CONF97_water

Title:	cinmethylin_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375118
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_CONF97_water
O	2.511571	-0.034512	-0.726390
O	-0.204632	-1.234259	-0.863030
C	2.054880	1.178711	-0.118851
C	1.974873	-0.958043	0.221609
C	0.474562	-0.600811	0.205063
C	0.539875	0.921449	-0.007277
C	2.649351	1.076969	1.296644
C	2.551435	-0.437948	1.552116
C	2.435787	2.391302	-0.954852
C	2.330102	-2.382766	-0.110593
C	1.928237	3.670504	-0.297657
C	3.932204	2.490595	-1.232012
C	-1.253364	-2.098987	-0.469927
C	-2.427277	-1.359742	0.117313
C	-3.205399	-0.492693	-0.665218
C	-2.727248	-1.519768	1.466475
C	-4.263676	0.180407	-0.060363
C	-2.922184	-0.273662	-2.122564
C	-3.782324	-0.838631	2.058590
C	-4.553599	0.016513	1.287996
H	0.011658	-0.865528	1.160068
H	0.034460	1.193986	-0.937417
H	0.071765	1.482865	0.800627
H	2.091998	1.671992	2.019415
H	3.685607	1.416628	1.321553
H	3.533344	-0.877493	1.734438
H	1.918252	-0.694953	2.401976
H	1.922656	2.284480	-1.917934
H	1.976415	-2.682306	-1.096394
H	3.410282	-2.528976	-0.077876
H	1.886281	-3.055831	0.623687
H	0.851500	3.645993	-0.125170
H	2.415912	3.847969	0.663099
H	2.135799	4.533712	-0.931517
H	4.136260	3.348193	-1.874457
H	4.321357	1.607784	-1.738704
H	4.508246	2.632487	-0.315937
H	-0.895831	-2.846307	0.248287
H	-1.549683	-2.641803	-1.370642
H	-2.120807	-2.191018	2.063691
H	-4.874645	0.845993	-0.658805
H	-3.740977	0.261801	-2.600085
H	-2.015460	0.313514	-2.274129
H	-2.784666	-1.213669	-2.658941
H	-3.996207	-0.975556	3.110571
H	-5.380655	0.556434	1.730685

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	1.428165
O1	C3	1.431636
O2	C5	1.415409
O2	C13	1.414964
C3	C7	1.538627
C3	C9	1.521304
C3	C6	1.540738
C4	C8	1.540510
C4	C10	1.505451
C4	C5	1.542343
C5	C6	1.538385
C5	H21	1.093796
C6	H23	1.089506
C6	H22	1.093106
C7	H25	1.090787
C7	C8	1.539424
C7	H24	1.089538
C8	H26	1.091140
C8	H27	1.090520
C9	C12	1.525103
C9	H28	1.096468
C9	C11	1.525080
C10	H30	1.090521
C10	H29	1.089322
C10	H31	1.090486
C11	H32	1.090741
C11	H34	1.090866
C11	H33	1.091958
C12	H35	1.090802
C12	H36	1.089739
C12	H37	1.091399
C13	H38	1.096425
C13	H39	1.092585
C13	C14	1.506455
C14	C16	1.391341
C14	C15	1.403425
C15	C18	1.500681
C15	C17	1.392431
C16	H40	1.083981
C16	C19	1.388428
C17	H41	1.083707
C17	C20	1.388880
C18	H43	1.090824
C18	H42	1.088655
C18	H44	1.090974
C19	H45	1.082201
C19	C20	1.385623
C20	H46	1.082363

Solvation input


CPCM Dielectric	-0.02541479Eh
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	-852.11058697	Eh
Nuclear Repulsion	1664.21154317	Eh
Electronic Energy	-2516.32213014	Eh
One Electron Energy	-4463.15375939	Eh
Two Electron Energy	1946.83162925	Eh
Potential Energy	-1700.18393044	Eh
Kinetic Energy	848.07334347	Eh
Virial Ratio	2.00476049
Dispersion correction	-0.023776457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.10931	-11.71648	-0.60718
y	8.45390	-8.32930	0.12460
z	-0.67010	1.95525	1.28515
μ [Debye]			3.62668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11058697	Eh
Final Single Point Energy	-852.13436343
CPCM Dielectric	-0.02541479	Eh
Nuclear Repulsion	1664.21154317	Eh
Dispersion correction	-0.023776457	Eh

Report data

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