meptyl-dinocap_CONF464_gas

Title:	meptyl-dinocap_CONF464_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422089
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF464_gas
O	-0.893372	1.101986	0.901826
O	-0.385859	3.133734	-0.783408
O	1.687008	3.671629	-0.806268
O	4.246009	-1.914892	-0.829678
O	4.656483	-0.005147	-1.707162
O	0.052303	2.643375	2.232593
N	0.787075	2.888943	-0.648502
N	3.973140	-0.765086	-1.069310
C	-0.183072	-1.571934	1.509134
C	-0.711692	-2.719337	0.641103
C	-1.582558	-2.267529	-0.523413
C	-2.122139	-3.432702	-1.343259
C	0.682319	-0.633460	0.697589
C	-2.995728	-2.981168	-2.507816
C	0.575406	-2.096689	2.728491
C	-3.595527	-4.122902	-3.323632
C	0.308355	0.684891	0.435522
C	1.885809	-1.092780	0.180778
C	1.154841	1.515485	-0.306532
C	2.708133	-0.253577	-0.545237
C	2.364826	1.060970	-0.788146
C	-2.563134	-4.976205	-4.048546
C	-0.937763	2.143793	1.788070
C	-2.329302	2.489168	2.086056
C	-2.612247	3.472883	2.938871
C	-3.983785	3.915985	3.295857
H	-1.048124	-1.017605	1.875916
H	-1.287739	-3.391736	1.284636
H	0.127141	-3.316257	0.265528
H	-1.012120	-1.603674	-1.180892
H	-2.416278	-1.668052	-0.142567
H	-2.699888	-4.100873	-0.694860
H	-1.279987	-4.025562	-1.712749
H	-3.806888	-2.357307	-2.119452
H	-2.410476	-2.333165	-3.169278
H	-0.084365	-2.704835	3.348067
H	1.423022	-2.724087	2.447524
H	0.954615	-1.281349	3.344288
H	-4.201314	-4.757365	-2.669289
H	-4.287934	-3.702591	-4.057458
H	2.189808	-2.115467	0.355935
H	3.016169	1.717088	-1.346493
H	-1.932429	-4.365399	-4.697244
H	-1.907012	-5.504615	-3.356319
H	-3.043359	-5.728874	-4.674051
H	-3.110533	1.934418	1.581391
H	-1.788859	4.001603	3.408794
H	-4.140904	3.849006	4.374238
H	-4.124289	4.965252	3.028199
H	-4.753188	3.329045	2.797347

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	C23	1.368489
O1	C17	1.354827
O2	N7	1.205776
O3	N7	1.203066
O4	N8	1.205792
O5	N8	1.204707
O6	C23	1.194744
N7	C19	1.462389
N8	C20	1.461690
C9	C13	1.512693
C9	C15	1.528885
C9	C10	1.532792
C9	H27	1.090928
C10	H29	1.095906
C10	H28	1.094571
C10	C11	1.522707
C11	H30	1.094706
C11	H31	1.095219
C11	C12	1.523458
C12	H33	1.094178
C12	C14	1.524216
C12	H32	1.095750
C13	C18	1.387969
C13	C17	1.395198
C14	H34	1.094536
C14	C16	1.526064
C14	H35	1.095427
C15	H38	1.089855
C15	H37	1.091340
C15	H36	1.090419
C16	H39	1.094388
C16	C22	1.522978
C16	H40	1.092973
C17	C19	1.398953
C18	C20	1.381150
C18	H41	1.081196
C19	C21	1.379348
C20	C21	1.380181
C21	H42	1.080042
C22	H43	1.091642
C22	H44	1.090363
C22	H45	1.090130
C23	C24	1.464398
C24	H46	1.082939
C24	C25	1.332309
C25	C26	1.484889
C25	H47	1.085514
C26	H50	1.088573
C26	H49	1.091945
C26	H48	1.091823

Total SCF energy

	Value	Units
Total Energy	-1261.15892938	Eh
Nuclear Repulsion	2400.82463292	Eh
Electronic Energy	-3661.98356230	Eh
One Electron Energy	-6488.81060267	Eh
Two Electron Energy	2826.82704037	Eh
Potential Energy	-2517.19854159	Eh
Kinetic Energy	1256.03961220	Eh
Virial Ratio	2.00407576
Dispersion correction	-0.023464600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.32811	36.89755	-2.43056
y	-34.48987	33.64942	-0.84045
z	-1.21482	2.46630	1.25148
μ [Debye]			7.26981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15892938	Eh
Final Single Point Energy	-1261.18239398
Nuclear Repulsion	2400.82463292	Eh
Dispersion correction	-0.023464600	Eh

Report data

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