ametoctradin_CONF20_gas

Title:	ametoctradin_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423629
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF20_gas
N	-0.117079	-2.590005	1.520026
N	0.489251	-2.715829	-0.751967
N	0.561354	-0.996194	3.015222
N	-0.866836	-3.248152	2.417024
N	-0.983154	-4.242204	0.387266
C	0.541780	1.903992	-0.324060
C	1.270859	1.572595	0.970806
C	-0.349875	3.132975	-0.200568
C	2.123719	0.298906	0.899043
C	-1.078231	3.479083	-1.492685
C	1.324317	-0.959072	0.690781
C	-1.997830	4.685757	-1.357559
C	1.218135	-1.636255	-0.550663
C	-2.726594	5.037686	-2.648073
C	0.616766	-1.482505	1.762352
C	2.005963	-1.180801	-1.749068
C	-0.183986	-3.192707	0.287194
C	-3.652532	6.235883	-2.497706
C	3.417891	-1.764298	-1.743618
C	-1.354808	-4.221200	1.671301
H	-0.066740	1.048950	-0.634446
H	1.272766	2.065437	-1.124174
H	1.918365	2.410930	1.245674
H	0.535683	1.482366	1.776780
H	-1.084264	2.966167	0.594902
H	0.250228	3.991567	0.119937
H	2.718766	0.212754	1.816268
H	2.866720	0.409382	0.108596
H	-0.345148	3.666310	-2.284741
H	-1.661690	2.613233	-1.823165
H	-1.416831	5.551789	-1.021899
H	-2.732783	4.494656	-0.567981
H	-3.301183	4.170809	-2.987687
H	-1.993171	5.238007	-3.434966
H	2.048535	-0.092436	-1.806741
H	1.476445	-1.525812	-2.636546
H	-4.157999	6.472508	-3.434189
H	-4.422397	6.049934	-1.747057
H	-3.101864	7.125556	-2.187624
H	3.380959	-2.852891	-1.726174
H	3.991353	-1.437057	-0.875194
H	3.964647	-1.460972	-2.636303
H	0.110942	-1.557198	3.719316
H	1.221317	-0.303225	3.312435
H	-2.021422	-4.956139	2.096742

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	N4	1.341603
N1	C17	1.373900
N1	C15	1.350484
N2	C13	1.318057
N2	C17	1.326844
N3	H43	1.006650
N3	H44	1.002044
N3	C15	1.345084
N4	C20	1.319485
N5	C20	1.336905
N5	C17	1.322924
C6	H22	1.095713
C6	C7	1.522517
C6	C8	1.523384
C6	H21	1.094410
C7	C9	1.534537
C7	H23	1.094359
C7	H24	1.094632
C8	C10	1.523109
C8	H25	1.095411
C8	H26	1.095458
C9	H27	1.096725
C9	H28	1.090441
C9	C11	1.504967
C10	H29	1.095362
C10	H30	1.095143
C10	C12	1.523149
C11	C15	1.386678
C11	C13	1.418110
C12	H31	1.095554
C12	H32	1.095495
C12	C14	1.523278
C13	C16	1.504754
C14	H33	1.094059
C14	H34	1.094184
C14	C18	1.521725
C16	H36	1.089513
C16	C19	1.527756
C16	H35	1.090723
C18	H39	1.091286
C18	H37	1.090178
C18	H38	1.091212
C19	H41	1.090920
C19	H40	1.089359
C19	H42	1.089879
C20	H45	1.079588

Total SCF energy

	Value	Units
Total Energy	-860.51355430	Eh
Nuclear Repulsion	1550.36632047	Eh
Electronic Energy	-2410.87987477	Eh
One Electron Energy	-4242.44752552	Eh
Two Electron Energy	1831.56765075	Eh
Potential Energy	-1717.11289451	Eh
Kinetic Energy	856.59934020	Eh
Virial Ratio	2.00456948
Dispersion correction	-0.018794945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58211	1.66365	1.08154
y	43.21810	-41.39100	1.82710
z	-15.15074	16.25051	1.09977
μ [Debye]			6.07778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5135543	Eh
Final Single Point Energy	-860.53234925
Nuclear Repulsion	1550.36632047	Eh
Dispersion correction	-0.018794945	Eh

Report data

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