cinmethylin_CONF94_gas

Title:	cinmethylin_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375245
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_CONF94_gas
O	1.943670	0.130085	-0.905970
O	-0.919741	1.046946	-0.499682
C	2.463089	1.114114	-0.024389
C	0.988161	-0.460426	-0.038120
C	0.126844	0.751237	0.393588
C	1.185535	1.871665	0.383210
C	2.912824	0.273397	1.188484
C	1.853489	-0.843670	1.180973
C	3.519206	1.962661	-0.716451
C	0.274986	-1.609807	-0.698150
C	4.072514	3.023770	0.230836
C	4.649316	1.133432	-1.318291
C	-2.211163	1.063535	0.060538
C	-2.762486	-0.314293	0.317783
C	-3.203470	-1.118458	-0.741692
C	-2.780380	-0.819368	1.611673
C	-3.635166	-2.409303	-0.463196
C	-3.215702	-0.608999	-2.154186
C	-3.210546	-2.111417	1.877675
C	-3.635909	-2.910475	0.831094
H	-0.273825	0.581765	1.399814
H	0.920754	2.609933	-0.376699
H	1.272500	2.390120	1.338970
H	2.924701	0.851199	2.113362
H	3.915552	-0.131308	1.047001
H	2.309914	-1.821451	1.020433
H	1.276588	-0.907720	2.105082
H	3.011986	2.478165	-1.540573
H	0.991189	-2.380614	-0.985237
H	-0.446054	-2.056932	-0.013800
H	-0.259768	-1.292234	-1.590943
H	4.595360	2.572002	1.076426
H	4.788645	3.663585	-0.286311
H	3.289785	3.670578	0.629311
H	5.325060	1.775491	-1.885333
H	4.272350	0.367450	-1.993634
H	5.247111	0.640287	-0.549500
H	-2.840308	1.604779	-0.649833
H	-2.226587	1.641681	0.994854
H	-2.451272	-0.188120	2.429576
H	-3.976253	-3.038351	-1.276717
H	-3.483187	-1.399410	-2.854070
H	-3.942962	0.196181	-2.282525
H	-2.245270	-0.212237	-2.451655
H	-3.212453	-2.487227	2.892269
H	-3.973169	-3.921770	1.017296

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	1.419611
O1	C4	1.419459
O2	C13	1.407797
O2	C5	1.407379
C3	C9	1.521304
C3	C6	1.540183
C3	C7	1.542766
C4	C8	1.543326
C4	C5	1.548020
C4	C10	1.505103
C5	H21	1.096242
C5	C6	1.541523
C6	H22	1.092067
C6	H23	1.090796
C7	H24	1.090594
C7	H25	1.090535
C7	C8	1.539508
C8	H26	1.090941
C8	H27	1.091281
C9	C11	1.526255
C9	C12	1.525444
C9	H28	1.096446
C10	H31	1.088069
C10	H30	1.090025
C10	H29	1.090646
C11	H34	1.090783
C11	H32	1.092009
C11	H33	1.090710
C12	H35	1.091057
C12	H37	1.091600
C12	H36	1.088540
C13	H39	1.098834
C13	C14	1.506168
C13	H38	1.092426
C14	C16	1.389090
C14	C15	1.401298
C15	C17	1.389317
C15	C18	1.501612
C16	H40	1.084321
C16	C19	1.387512
C17	C20	1.387934
C17	H41	1.083447
C18	H43	1.092563
C18	H44	1.089792
C18	H42	1.089098
C19	H45	1.081960
C19	C20	1.383748
C20	H46	1.082189

Total SCF energy

	Value	Units
Total Energy	-852.10103359	Eh
Nuclear Repulsion	1674.66263024	Eh
Electronic Energy	-2526.76366383	Eh
One Electron Energy	-4483.15894018	Eh
Two Electron Energy	1956.39527634	Eh
Potential Energy	-1700.19870860	Eh
Kinetic Energy	848.09767501	Eh
Virial Ratio	2.00472040
Dispersion correction	-0.025006293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.91206	-14.17876	-0.26670
y	4.90961	-4.88268	0.02693
z	-0.64372	1.32529	0.68158
μ [Debye]			1.86160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10103359	Eh
Final Single Point Energy	-852.12603989
Nuclear Repulsion	1674.66263024	Eh
Dispersion correction	-0.025006293	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License