ametoctradin_CONF2168_gas

Title:	ametoctradin_CONF2168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423623
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_CONF2168_gas
N	-0.452738	-2.423776	1.629055
N	-0.129497	-2.490709	-0.703787
N	0.320821	-0.806577	3.055906
N	-1.052906	-3.129296	2.598477
N	-1.338367	-4.123981	0.586605
C	1.339715	3.143147	0.692196
C	0.590361	1.817525	0.615998
C	0.476727	4.372391	0.383890
C	1.508903	0.601102	0.747448
C	0.526128	4.833896	-1.073665
C	0.768028	-0.702173	0.654443
C	0.084900	3.819747	-2.125384
C	0.542682	-1.368322	-0.578505
C	-1.388860	3.437216	-2.060383
C	0.226824	-1.266816	1.794900
C	1.106508	-0.780320	-1.847507
C	-0.627497	-3.023978	0.405770
C	-1.774083	2.411844	-3.117154
C	0.698304	-1.506838	-3.116891
C	-1.560502	-4.130544	1.905364
H	2.196902	3.118524	0.009683
H	1.770860	3.237143	1.693550
H	-0.178898	1.789862	1.395576
H	0.044256	1.738134	-0.325882
H	-0.556972	4.182117	0.689608
H	0.810234	5.209603	1.001631
H	2.070930	0.655848	1.686626
H	2.274744	0.650355	-0.029029
H	-0.084940	5.736285	-1.175749
H	1.551552	5.143933	-1.297684
H	0.705082	2.918329	-2.062362
H	0.291395	4.237853	-3.115496
H	-1.996981	4.338652	-2.183375
H	-1.638322	3.044889	-1.070630
H	2.198981	-0.765037	-1.767075
H	0.811983	0.271970	-1.916061
H	-2.835979	2.170246	-3.074886
H	-1.558958	2.778164	-4.122240
H	-1.222387	1.478377	-2.986357
H	1.025627	-2.544148	-3.107814
H	1.140935	-1.014963	-3.983172
H	-0.382951	-1.511356	-3.243446
H	-0.211358	-1.274323	3.770454
H	0.620417	0.133741	3.226365
H	-2.122081	-4.909989	2.397764

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	1.340798
N1	C15	1.351986
N1	C17	1.373757
N2	C17	1.327967
N2	C13	1.314257
N3	H44	1.001505
N3	C15	1.345657
N3	H43	1.006270
N4	C20	1.319302
N5	C17	1.322136
N5	C20	1.337353
C6	C7	1.524668
C6	H22	1.094272
C6	H21	1.095993
C6	C8	1.533245
C7	C9	1.529929
C7	H24	1.091637
C7	H23	1.095567
C8	C10	1.529671
C8	H26	1.092591
C8	H25	1.094624
C9	H28	1.091721
C9	C11	1.502022
C9	H27	1.095868
C10	H30	1.094441
C10	H29	1.094592
C10	C12	1.526202
C11	C13	1.419400
C11	C15	1.382883
C12	H32	1.094429
C12	C14	1.523983
C12	H31	1.095971
C13	C16	1.507983
C14	H34	1.093509
C14	C18	1.522021
C14	H33	1.094315
C16	H35	1.095536
C16	H36	1.094878
C16	C19	1.518484
C18	H38	1.091177
C18	H37	1.089853
C18	H39	1.092171
C19	H40	1.087766
C19	H41	1.090094
C19	H42	1.088645
C20	H45	1.079520

Total SCF energy

	Value	Units
Total Energy	-860.50884831	Eh
Nuclear Repulsion	1603.05464158	Eh
Electronic Energy	-2463.56348989	Eh
One Electron Energy	-4347.73548666	Eh
Two Electron Energy	1884.17199678	Eh
Potential Energy	-1717.10797567	Eh
Kinetic Energy	856.59912736	Eh
Virial Ratio	2.00456424
Dispersion correction	-0.021040287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60064	-3.81774	0.78289
y	38.26792	-36.11247	2.15546
z	-18.33288	19.25013	0.91725
μ [Debye]			6.27791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50884831	Eh
Final Single Point Energy	-860.5298886
Nuclear Repulsion	1603.05464158	Eh
Dispersion correction	-0.021040287	Eh

Report data

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