ametoctradin_CONF1082_gas

Title:	ametoctradin_CONF1082_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244257
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1082_gas
N	-0.568359	-2.295633	0.572121
N	1.547220	-3.057515	-0.124020
N	-1.140111	-0.145711	1.082735
N	-1.796763	-2.773442	0.821177
N	-0.411457	-4.430286	0.147818
C	0.254763	1.819183	-1.329161
C	1.649737	1.464518	-0.825541
C	-0.444350	2.903848	-0.515778
C	1.679852	0.677296	0.491676
C	-1.906388	3.083053	-0.906559
C	1.141122	-0.725541	0.393201
C	-2.651052	4.141607	-0.098859
C	1.961923	-1.816219	-0.005700
C	-2.147889	5.565329	-0.309106
C	-0.182083	-1.003942	0.694202
C	3.422213	-1.575093	-0.296313
C	0.274072	-3.299597	0.165177
C	-2.965036	6.596082	0.456020
C	4.181444	-2.796562	-0.784381
C	-1.630520	-4.053129	0.548070
H	-0.365256	0.918551	-1.368617
H	0.330467	2.163859	-2.364248
H	2.166151	0.881885	-1.592151
H	2.233570	2.381811	-0.699322
H	-0.389323	2.687441	0.559175
H	0.102289	3.843218	-0.637398
H	1.151581	1.237138	1.270137
H	2.709909	0.640562	0.849966
H	-1.967704	3.328701	-1.972023
H	-2.417119	2.121098	-0.794985
H	-2.598130	3.893103	0.967644
H	-3.713013	4.101735	-0.360009
H	-2.171314	5.799483	-1.377994
H	-1.100216	5.643273	-0.006946
H	3.894967	-1.191434	0.614574
H	3.516378	-0.766344	-1.026547
H	-4.012376	6.578056	0.150400
H	-2.934670	6.407510	1.530378
H	-2.591565	7.606507	0.289685
H	5.223711	-2.534361	-0.967045
H	3.760828	-3.185939	-1.709593
H	4.154481	-3.602595	-0.054401
H	-2.029053	-0.517455	1.371849
H	-0.924035	0.810857	1.284543
H	-2.451602	-4.746850	0.647772

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	C17	1.372311
N1	C15	1.353728
N1	N4	1.341382
N2	C17	1.327834
N2	C13	1.314075
N3	C15	1.343628
N3	H43	1.005981
N3	H44	1.001218
N4	C20	1.319023
N5	C20	1.337372
N5	C17	1.322388
C6	C8	1.525401
C6	C7	1.524917
C6	H21	1.094129
C6	H22	1.093589
C7	C9	1.534824
C7	H24	1.094632
C7	H23	1.092628
C8	C10	1.523935
C8	H25	1.097900
C8	H26	1.093628
C9	C11	1.505948
C9	H27	1.094758
C9	H28	1.091210
C10	C12	1.525595
C10	H29	1.095133
C10	H30	1.094830
C11	C13	1.422116
C11	C15	1.385273
C12	C14	1.524586
C12	H31	1.096350
C12	H32	1.094326
C13	C16	1.508325
C14	C18	1.521709
C14	H33	1.094485
C14	H34	1.093158
C16	C19	1.518759
C16	H35	1.095630
C16	H36	1.093702
C18	H38	1.091204
C18	H37	1.091169
C18	H39	1.090003
C19	H40	1.090154
C19	H41	1.088370
C19	H42	1.087790
C20	H45	1.079521

Total SCF energy

	Value	Units
Total Energy	-860.51095971	Eh
Nuclear Repulsion	1576.02515474	Eh
Electronic Energy	-2436.53611446	Eh
One Electron Energy	-4293.56309343	Eh
Two Electron Energy	1857.02697898	Eh
Potential Energy	-1717.10499142	Eh
Kinetic Energy	856.59403170	Eh
Virial Ratio	2.00457268
Dispersion correction	-0.019935479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24343	0.17088	-0.07254
y	41.77921	-39.32516	2.45405
z	-5.19063	5.55145	0.36082
μ [Debye]			6.30746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51095971	Eh
Nuclear Repulsion	1576.02515474	Eh
Dispersion correction	-0.019935479	Eh

Report data

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