meptyl-dinocap_CONF419_gas

Title:	meptyl-dinocap_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422096
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_CONF419_gas
O	-0.907394	0.859228	0.775826
O	-0.520141	2.853018	-0.984207
O	1.489290	3.592849	-0.940991
O	4.574280	-1.710912	-0.590235
O	4.842338	0.192821	-1.533367
O	-0.173821	2.539416	2.071495
N	0.662800	2.732430	-0.785094
N	4.204738	-0.603881	-0.892831
C	0.026170	-1.706130	1.534752
C	-0.335301	-2.937841	0.696200
C	-1.160516	-2.621869	-0.543743
C	-1.563149	-3.874505	-1.313786
C	0.836294	-0.720311	0.722633
C	-2.305562	-3.593686	-2.616644
C	0.763662	-2.096180	2.815610
C	-3.652502	-2.901656	-2.439090
C	0.349540	0.541647	0.381467
C	2.101990	-1.080601	0.281191
C	1.145786	1.418141	-0.363291
C	2.872710	-0.197306	-0.449011
C	2.415518	1.064745	-0.770347
C	-4.391136	-2.714438	-3.756436
C	-1.090849	1.927790	1.610815
C	-2.520722	2.147482	1.837684
C	-2.933160	3.140310	2.624471
C	-4.354783	3.465181	2.904395
H	-0.909951	-1.229240	1.828671
H	-0.892063	-3.629689	1.336221
H	0.577557	-3.471481	0.407936
H	-0.595738	-1.960956	-1.209540
H	-2.050371	-2.059491	-0.245597
H	-2.181181	-4.513156	-0.673306
H	-0.663457	-4.456059	-1.537924
H	-1.671239	-2.987550	-3.272645
H	-2.461636	-4.539700	-3.144234
H	0.137453	-2.747116	3.426429
H	1.688000	-2.638179	2.609161
H	1.017587	-1.220332	3.412321
H	-4.270841	-3.486928	-1.750907
H	-3.513138	-1.926408	-1.965130
H	2.493176	-2.060105	0.518538
H	3.025481	1.757056	-1.331745
H	-3.808659	-2.109022	-4.452744
H	-4.586834	-3.672313	-4.241015
H	-5.350103	-2.216713	-3.611838
H	-3.222298	1.493996	1.334101
H	-2.185145	3.771447	3.094063
H	-4.550015	3.439156	3.978148
H	-4.583500	4.480459	2.574251
H	-5.043282	2.781247	2.411419

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	1.368462
O1	C17	1.355087
O2	N7	1.205627
O3	N7	1.203208
O4	N8	1.205671
O5	N8	1.204805
O6	C23	1.194677
N7	C19	1.462378
N8	C20	1.461704
C9	C13	1.512507
C9	C10	1.533278
C9	C15	1.528604
C9	H27	1.090933
C10	H28	1.094653
C10	H29	1.095982
C10	C11	1.522589
C11	H31	1.094076
C11	C12	1.524525
C11	H30	1.095019
C12	C14	1.525607
C12	H32	1.095469
C12	H33	1.094481
C13	C17	1.394941
C13	C18	1.388044
C14	C16	1.524690
C14	H34	1.095493
C14	H35	1.094373
C15	H38	1.089794
C15	H37	1.091231
C15	H36	1.090392
C16	H39	1.094752
C16	C22	1.521851
C16	H40	1.093238
C17	C19	1.398897
C18	H41	1.081105
C18	C20	1.381092
C19	C21	1.379421
C20	C21	1.380237
C21	H42	1.080054
C22	H43	1.091170
C22	H45	1.090072
C22	H44	1.091164
C23	C24	1.464333
C24	H46	1.082981
C24	C25	1.332234
C25	C26	1.484894
C25	H47	1.085531
C26	H50	1.088495
C26	H49	1.091831
C26	H48	1.091668

Total SCF energy

	Value	Units
Total Energy	-1261.15899403	Eh
Nuclear Repulsion	2418.05338382	Eh
Electronic Energy	-3679.21237785	Eh
One Electron Energy	-6523.23796487	Eh
Two Electron Energy	2844.02558702	Eh
Potential Energy	-2517.20098311	Eh
Kinetic Energy	1256.04198908	Eh
Virial Ratio	2.00407391
Dispersion correction	-0.023659647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.19894	38.82376	-2.37518
y	-31.04919	30.04304	-1.00615
z	-0.17111	1.37598	1.20487
μ [Debye]			7.23655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15899403	Eh
Final Single Point Energy	-1261.18265368
Nuclear Repulsion	2418.05338382	Eh
Dispersion correction	-0.023659647	Eh

Report data

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